USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 58 LYS NZ :NH3+ 163:sc= 1.84 (180deg=1.22) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -165:sc= 2.49 (180deg=1.41) USER MOD Set 2.1: A 7 MET CE :methyl -174:sc= -1.72 (180deg=-1.34) USER MOD Set 2.2: A 47 TYR OH : rot -170:sc= 1.15 USER MOD Set 2.3: A 57 MET CE :methyl 162:sc= -0.979 (180deg=-2.25!) USER MOD Single : A 6 LYS NZ :NH3+ -125:sc= 1.08 (180deg=0.49) USER MOD Single : A 8 LYS NZ :NH3+ 150:sc= 1.14 (180deg=-0.0484) USER MOD Single : A 18 THR OG1 : rot 131:sc= -0.0428 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= -0.281 (180deg=-0.562) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.0131 X(o=-0.013,f=-0.034) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 50 HIS : no HD1:sc= -0.01 X(o=-0.01,f=-0.12) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0.982 K(o=0.98,f=-2.4!) USER MOD Single : A 64 MET CE :methyl -166:sc= 0 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.278 7.211 8.045 1.00 0.00 N ATOM 26 CA VAL A 3 -2.857 7.448 8.107 1.00 0.00 C ATOM 27 C VAL A 3 -2.284 7.231 6.717 1.00 0.00 C ATOM 28 O VAL A 3 -2.460 6.162 6.133 1.00 0.00 O ATOM 29 CB VAL A 3 -2.223 6.476 9.111 1.00 0.00 C ATOM 30 CG1 VAL A 3 -0.698 6.634 9.134 1.00 0.00 C ATOM 31 CG2 VAL A 3 -2.786 6.696 10.519 1.00 0.00 C ATOM 0 HA VAL A 3 -2.646 8.466 8.436 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.469 5.464 8.789 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.271 5.935 9.853 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.296 6.426 8.142 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.442 7.653 9.423 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.320 5.994 11.211 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.575 7.716 10.840 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.864 6.534 10.509 1.00 0.00 H new ATOM 41 N VAL A 4 -1.565 8.237 6.222 1.00 0.00 N ATOM 42 CA VAL A 4 -0.809 8.181 4.995 1.00 0.00 C ATOM 43 C VAL A 4 0.465 7.392 5.288 1.00 0.00 C ATOM 44 O VAL A 4 1.208 7.725 6.209 1.00 0.00 O ATOM 45 CB VAL A 4 -0.506 9.619 4.547 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.535 9.618 3.431 1.00 0.00 C ATOM 47 CG2 VAL A 4 -1.776 10.318 4.047 1.00 0.00 C ATOM 0 H VAL A 4 -1.498 9.141 6.689 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.354 7.689 4.189 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.119 10.161 5.410 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.740 10.643 3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.454 9.157 3.792 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.155 9.053 2.580 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.534 11.334 3.736 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.185 9.767 3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.513 10.350 4.849 1.00 0.00 H new ATOM 57 N LEU A 5 0.701 6.345 4.502 1.00 0.00 N ATOM 58 CA LEU A 5 1.816 5.427 4.642 1.00 0.00 C ATOM 59 C LEU A 5 2.442 5.284 3.255 1.00 0.00 C ATOM 60 O LEU A 5 1.720 5.165 2.264 1.00 0.00 O ATOM 61 CB LEU A 5 1.258 4.121 5.229 1.00 0.00 C ATOM 62 CG LEU A 5 1.944 2.796 4.861 1.00 0.00 C ATOM 63 CD1 LEU A 5 1.722 2.415 3.402 1.00 0.00 C ATOM 64 CD2 LEU A 5 3.428 2.711 5.230 1.00 0.00 C ATOM 0 H LEU A 5 0.092 6.108 3.719 1.00 0.00 H new ATOM 0 HA LEU A 5 2.601 5.765 5.318 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.276 4.212 6.315 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.212 4.045 4.933 1.00 0.00 H new ATOM 0 HG LEU A 5 1.446 2.060 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.226 1.472 3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.654 2.306 3.213 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.127 3.195 2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.822 1.740 4.931 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.977 3.500 4.715 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.543 2.833 6.307 1.00 0.00 H new ATOM 76 N LYS A 6 3.778 5.297 3.181 1.00 0.00 N ATOM 77 CA LYS A 6 4.514 4.975 1.966 1.00 0.00 C ATOM 78 C LYS A 6 4.895 3.489 1.929 1.00 0.00 C ATOM 79 O LYS A 6 5.490 2.978 2.883 1.00 0.00 O ATOM 80 CB LYS A 6 5.778 5.836 1.841 1.00 0.00 C ATOM 81 CG LYS A 6 5.522 7.236 1.244 1.00 0.00 C ATOM 82 CD LYS A 6 6.381 7.485 -0.013 1.00 0.00 C ATOM 83 CE LYS A 6 7.064 8.860 -0.027 1.00 0.00 C ATOM 84 NZ LYS A 6 7.911 9.034 -1.229 1.00 0.00 N ATOM 0 H LYS A 6 4.377 5.534 3.972 1.00 0.00 H new ATOM 0 HA LYS A 6 3.858 5.191 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.228 5.949 2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.503 5.312 1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.467 7.336 0.990 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.743 7.997 1.993 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.143 6.709 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.751 7.392 -0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.307 9.644 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.675 8.973 0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.878 9.283 -0.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.930 8.147 -1.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.521 9.795 -1.821 1.00 0.00 H new ATOM 98 N MET A 7 4.588 2.814 0.815 1.00 0.00 N ATOM 99 CA MET A 7 5.066 1.472 0.514 1.00 0.00 C ATOM 100 C MET A 7 6.098 1.526 -0.604 1.00 0.00 C ATOM 101 O MET A 7 6.073 2.430 -1.436 1.00 0.00 O ATOM 102 CB MET A 7 3.924 0.545 0.079 1.00 0.00 C ATOM 103 CG MET A 7 2.900 0.335 1.186 1.00 0.00 C ATOM 104 SD MET A 7 1.967 -1.204 1.064 1.00 0.00 S ATOM 105 CE MET A 7 0.977 -1.070 2.566 1.00 0.00 C ATOM 0 H MET A 7 3.987 3.199 0.086 1.00 0.00 H new ATOM 0 HA MET A 7 5.510 1.075 1.427 1.00 0.00 H new ATOM 0 HB2 MET A 7 3.429 0.967 -0.796 1.00 0.00 H new ATOM 0 HB3 MET A 7 4.335 -0.419 -0.221 1.00 0.00 H new ATOM 0 HG2 MET A 7 3.414 0.358 2.147 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.200 1.170 1.179 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.412 -1.990 2.713 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.633 -0.907 3.421 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.287 -0.231 2.473 1.00 0.00 H new ATOM 115 N LYS A 8 6.968 0.520 -0.639 1.00 0.00 N ATOM 116 CA LYS A 8 7.856 0.221 -1.746 1.00 0.00 C ATOM 117 C LYS A 8 7.239 -0.972 -2.472 1.00 0.00 C ATOM 118 O LYS A 8 7.073 -2.035 -1.874 1.00 0.00 O ATOM 119 CB LYS A 8 9.260 -0.104 -1.205 1.00 0.00 C ATOM 120 CG LYS A 8 10.272 1.015 -1.473 1.00 0.00 C ATOM 121 CD LYS A 8 10.638 1.094 -2.964 1.00 0.00 C ATOM 122 CE LYS A 8 12.136 0.876 -3.211 1.00 0.00 C ATOM 123 NZ LYS A 8 12.464 0.868 -4.653 1.00 0.00 N ATOM 0 H LYS A 8 7.074 -0.133 0.138 1.00 0.00 H new ATOM 0 HA LYS A 8 7.968 1.062 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.199 -0.283 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.616 -1.027 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.857 1.969 -1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.173 0.842 -0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.069 0.345 -3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.346 2.068 -3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.704 1.663 -2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.443 -0.069 -2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.432 1.222 -4.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.395 -0.103 -5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.796 1.479 -5.164 1.00 0.00 H new ATOM 137 N VAL A 9 6.879 -0.781 -3.742 1.00 0.00 N ATOM 138 CA VAL A 9 6.327 -1.822 -4.595 1.00 0.00 C ATOM 139 C VAL A 9 7.478 -2.295 -5.480 1.00 0.00 C ATOM 140 O VAL A 9 7.596 -1.878 -6.630 1.00 0.00 O ATOM 141 CB VAL A 9 5.130 -1.268 -5.393 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.448 -2.388 -6.186 1.00 0.00 C ATOM 143 CG2 VAL A 9 4.092 -0.632 -4.459 1.00 0.00 C ATOM 0 H VAL A 9 6.967 0.121 -4.211 1.00 0.00 H new ATOM 0 HA VAL A 9 5.933 -2.667 -4.031 1.00 0.00 H new ATOM 0 HB VAL A 9 5.517 -0.511 -6.075 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.605 -1.978 -6.743 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.163 -2.829 -6.881 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.090 -3.155 -5.499 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.259 -0.249 -5.048 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.726 -1.382 -3.757 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.553 0.187 -3.907 1.00 0.00 H new ATOM 153 N GLU A 10 8.375 -3.104 -4.909 1.00 0.00 N ATOM 154 CA GLU A 10 9.569 -3.536 -5.615 1.00 0.00 C ATOM 155 C GLU A 10 9.251 -4.603 -6.661 1.00 0.00 C ATOM 156 O GLU A 10 8.138 -5.129 -6.732 1.00 0.00 O ATOM 157 CB GLU A 10 10.657 -3.995 -4.622 1.00 0.00 C ATOM 158 CG GLU A 10 11.728 -2.917 -4.428 1.00 0.00 C ATOM 159 CD GLU A 10 12.386 -2.535 -5.750 1.00 0.00 C ATOM 160 OE1 GLU A 10 12.362 -3.376 -6.678 1.00 0.00 O ATOM 161 OE2 GLU A 10 12.828 -1.366 -5.814 1.00 0.00 O ATOM 0 H GLU A 10 8.291 -3.469 -3.960 1.00 0.00 H new ATOM 0 HA GLU A 10 9.967 -2.680 -6.160 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.199 -4.232 -3.662 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.122 -4.911 -4.987 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.278 -2.033 -3.976 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.487 -3.278 -3.734 1.00 0.00 H new ATOM 168 N GLY A 11 10.230 -4.896 -7.518 1.00 0.00 N ATOM 169 CA GLY A 11 10.085 -5.872 -8.592 1.00 0.00 C ATOM 170 C GLY A 11 9.280 -5.319 -9.772 1.00 0.00 C ATOM 171 O GLY A 11 9.692 -5.475 -10.922 1.00 0.00 O ATOM 0 H GLY A 11 11.151 -4.458 -7.484 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.072 -6.177 -8.939 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.593 -6.765 -8.205 1.00 0.00 H new ATOM 256 N THR A 18 0.108 -0.908 -11.426 1.00 0.00 N ATOM 257 CA THR A 18 -0.265 0.112 -10.452 1.00 0.00 C ATOM 258 C THR A 18 -1.782 0.055 -10.310 1.00 0.00 C ATOM 259 O THR A 18 -2.271 -0.518 -9.346 1.00 0.00 O ATOM 260 CB THR A 18 0.317 1.502 -10.806 1.00 0.00 C ATOM 261 OG1 THR A 18 -0.626 2.544 -10.654 1.00 0.00 O ATOM 262 CG2 THR A 18 0.875 1.559 -12.224 1.00 0.00 C ATOM 0 HA THR A 18 0.177 -0.084 -9.475 1.00 0.00 H new ATOM 0 HB THR A 18 1.129 1.650 -10.094 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.225 3.275 -10.139 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.270 2.556 -12.420 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.673 0.825 -12.331 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.081 1.337 -12.937 1.00 0.00 H new ATOM 270 N SER A 19 -2.537 0.569 -11.284 1.00 0.00 N ATOM 271 CA SER A 19 -3.988 0.715 -11.172 1.00 0.00 C ATOM 272 C SER A 19 -4.707 -0.559 -10.731 1.00 0.00 C ATOM 273 O SER A 19 -5.570 -0.516 -9.853 1.00 0.00 O ATOM 274 CB SER A 19 -4.554 1.301 -12.471 1.00 0.00 C ATOM 275 OG SER A 19 -5.943 1.530 -12.355 1.00 0.00 O ATOM 0 H SER A 19 -2.158 0.896 -12.173 1.00 0.00 H new ATOM 0 HA SER A 19 -4.182 1.418 -10.362 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.045 2.236 -12.705 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.361 0.617 -13.298 1.00 0.00 H new ATOM 0 HG SER A 19 -6.284 1.905 -13.194 1.00 0.00 H new ATOM 281 N THR A 20 -4.319 -1.704 -11.291 1.00 0.00 N ATOM 282 CA THR A 20 -4.778 -2.996 -10.809 1.00 0.00 C ATOM 283 C THR A 20 -4.609 -3.109 -9.289 1.00 0.00 C ATOM 284 O THR A 20 -5.575 -3.375 -8.575 1.00 0.00 O ATOM 285 CB THR A 20 -4.041 -4.100 -11.588 1.00 0.00 C ATOM 286 OG1 THR A 20 -4.749 -4.380 -12.776 1.00 0.00 O ATOM 287 CG2 THR A 20 -3.861 -5.383 -10.783 1.00 0.00 C ATOM 0 H THR A 20 -3.682 -1.757 -12.086 1.00 0.00 H new ATOM 0 HA THR A 20 -5.847 -3.112 -10.990 1.00 0.00 H new ATOM 0 HB THR A 20 -3.041 -3.727 -11.810 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.283 -5.081 -13.277 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.335 -6.121 -11.388 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.281 -5.171 -9.885 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.838 -5.775 -10.500 1.00 0.00 H new ATOM 295 N ILE A 21 -3.385 -2.913 -8.798 1.00 0.00 N ATOM 296 CA ILE A 21 -3.087 -2.921 -7.384 1.00 0.00 C ATOM 297 C ILE A 21 -3.945 -1.869 -6.681 1.00 0.00 C ATOM 298 O ILE A 21 -4.602 -2.214 -5.707 1.00 0.00 O ATOM 299 CB ILE A 21 -1.561 -2.779 -7.189 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.870 -4.115 -7.523 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.158 -2.320 -5.786 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.224 -4.112 -8.908 1.00 0.00 C ATOM 0 H ILE A 21 -2.569 -2.743 -9.387 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.352 -3.867 -6.912 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.233 -1.995 -7.872 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.109 -4.324 -6.771 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.601 -4.922 -7.469 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.072 -2.244 -5.726 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.602 -1.346 -5.580 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.512 -3.043 -5.051 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.248 -5.077 -9.091 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.987 -3.932 -9.665 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.528 -3.325 -8.957 1.00 0.00 H new ATOM 314 N GLU A 22 -4.001 -0.626 -7.175 1.00 0.00 N ATOM 315 CA GLU A 22 -4.788 0.431 -6.559 1.00 0.00 C ATOM 316 C GLU A 22 -6.228 -0.027 -6.331 1.00 0.00 C ATOM 317 O GLU A 22 -6.681 -0.191 -5.202 1.00 0.00 O ATOM 318 CB GLU A 22 -4.777 1.709 -7.410 1.00 0.00 C ATOM 319 CG GLU A 22 -3.389 2.338 -7.567 1.00 0.00 C ATOM 320 CD GLU A 22 -3.468 3.806 -7.977 1.00 0.00 C ATOM 321 OE1 GLU A 22 -4.587 4.267 -8.287 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.399 4.449 -7.945 1.00 0.00 O ATOM 0 H GLU A 22 -3.499 -0.332 -8.013 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.330 0.656 -5.596 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.175 1.479 -8.398 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.448 2.440 -6.959 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.844 2.253 -6.627 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.822 1.783 -8.315 1.00 0.00 H new ATOM 329 N GLY A 23 -6.942 -0.226 -7.432 1.00 0.00 N ATOM 330 CA GLY A 23 -8.327 -0.664 -7.475 1.00 0.00 C ATOM 331 C GLY A 23 -8.564 -1.888 -6.595 1.00 0.00 C ATOM 332 O GLY A 23 -9.495 -1.897 -5.789 1.00 0.00 O ATOM 0 H GLY A 23 -6.550 -0.079 -8.362 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.975 0.149 -7.148 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.602 -0.897 -8.504 1.00 0.00 H new ATOM 336 N LYS A 24 -7.735 -2.928 -6.740 1.00 0.00 N ATOM 337 CA LYS A 24 -7.884 -4.145 -5.957 1.00 0.00 C ATOM 338 C LYS A 24 -7.780 -3.819 -4.465 1.00 0.00 C ATOM 339 O LYS A 24 -8.674 -4.141 -3.684 1.00 0.00 O ATOM 340 CB LYS A 24 -6.822 -5.167 -6.390 1.00 0.00 C ATOM 341 CG LYS A 24 -6.952 -6.560 -5.751 1.00 0.00 C ATOM 342 CD LYS A 24 -8.002 -7.457 -6.430 1.00 0.00 C ATOM 343 CE LYS A 24 -9.363 -7.454 -5.719 1.00 0.00 C ATOM 344 NZ LYS A 24 -10.369 -8.222 -6.482 1.00 0.00 N ATOM 0 H LYS A 24 -6.954 -2.944 -7.396 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.866 -4.583 -6.133 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.867 -5.277 -7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.837 -4.766 -6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.983 -7.058 -5.787 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.212 -6.444 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.138 -7.127 -7.460 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.624 -8.479 -6.470 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.256 -7.881 -4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.706 -6.428 -5.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.278 -8.202 -5.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.487 -7.799 -7.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.051 -9.207 -6.583 1.00 0.00 H new ATOM 358 N ILE A 25 -6.680 -3.179 -4.072 1.00 0.00 N ATOM 359 CA ILE A 25 -6.394 -2.821 -2.700 1.00 0.00 C ATOM 360 C ILE A 25 -7.456 -1.860 -2.158 1.00 0.00 C ATOM 361 O ILE A 25 -7.771 -1.892 -0.972 1.00 0.00 O ATOM 362 CB ILE A 25 -4.961 -2.275 -2.639 1.00 0.00 C ATOM 363 CG1 ILE A 25 -3.890 -3.330 -2.954 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.659 -1.490 -1.370 1.00 0.00 C ATOM 365 CD1 ILE A 25 -3.797 -4.395 -1.877 1.00 0.00 C ATOM 0 H ILE A 25 -5.949 -2.891 -4.723 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.444 -3.690 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.909 -1.549 -3.450 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.118 -3.802 -3.910 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.922 -2.841 -3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.629 -1.136 -1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.334 -0.637 -1.300 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.798 -2.134 -0.502 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.026 -5.118 -2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.542 -3.929 -0.925 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.756 -4.905 -1.786 1.00 0.00 H new ATOM 377 N GLY A 26 -8.068 -1.058 -3.026 1.00 0.00 N ATOM 378 CA GLY A 26 -9.191 -0.196 -2.703 1.00 0.00 C ATOM 379 C GLY A 26 -10.369 -0.938 -2.062 1.00 0.00 C ATOM 380 O GLY A 26 -11.200 -0.298 -1.423 1.00 0.00 O ATOM 0 H GLY A 26 -7.783 -0.992 -4.003 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.854 0.588 -2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.534 0.296 -3.613 1.00 0.00 H new ATOM 384 N LYS A 27 -10.474 -2.264 -2.222 1.00 0.00 N ATOM 385 CA LYS A 27 -11.536 -3.038 -1.611 1.00 0.00 C ATOM 386 C LYS A 27 -11.132 -3.543 -0.222 1.00 0.00 C ATOM 387 O LYS A 27 -11.958 -4.159 0.450 1.00 0.00 O ATOM 388 CB LYS A 27 -11.911 -4.184 -2.554 1.00 0.00 C ATOM 389 CG LYS A 27 -12.909 -3.682 -3.609 1.00 0.00 C ATOM 390 CD LYS A 27 -14.375 -3.672 -3.135 1.00 0.00 C ATOM 391 CE LYS A 27 -15.117 -4.999 -3.370 1.00 0.00 C ATOM 392 NZ LYS A 27 -14.558 -6.120 -2.587 1.00 0.00 N ATOM 0 H LYS A 27 -9.823 -2.818 -2.778 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.410 -2.405 -1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.017 -4.574 -3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.349 -5.006 -1.987 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.628 -2.672 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.830 -4.310 -4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -14.401 -3.437 -2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.908 -2.873 -3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -16.168 -4.872 -3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.077 -5.248 -4.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.210 -6.929 -2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.639 -6.398 -2.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.431 -5.824 -1.598 1.00 0.00 H new ATOM 406 N LEU A 28 -9.878 -3.346 0.202 1.00 0.00 N ATOM 407 CA LEU A 28 -9.391 -3.907 1.435 1.00 0.00 C ATOM 408 C LEU A 28 -10.008 -3.211 2.641 1.00 0.00 C ATOM 409 O LEU A 28 -10.049 -1.984 2.737 1.00 0.00 O ATOM 410 CB LEU A 28 -7.874 -3.782 1.532 1.00 0.00 C ATOM 411 CG LEU A 28 -7.019 -4.604 0.557 1.00 0.00 C ATOM 412 CD1 LEU A 28 -6.227 -5.610 1.373 1.00 0.00 C ATOM 413 CD2 LEU A 28 -7.797 -5.395 -0.492 1.00 0.00 C ATOM 0 H LEU A 28 -9.188 -2.794 -0.308 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.676 -4.959 1.436 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.616 -2.731 1.398 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.581 -4.055 2.546 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.409 -3.882 0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.608 -6.211 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.590 -5.082 2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.914 -6.260 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.099 -5.939 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.462 -6.101 0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.386 -4.710 -1.102 1.00 0.00 H new ATOM 425 N GLN A 29 -10.414 -4.036 3.599 1.00 0.00 N ATOM 426 CA GLN A 29 -10.930 -3.607 4.884 1.00 0.00 C ATOM 427 C GLN A 29 -9.894 -2.742 5.611 1.00 0.00 C ATOM 428 O GLN A 29 -8.929 -3.261 6.164 1.00 0.00 O ATOM 429 CB GLN A 29 -11.412 -4.832 5.673 1.00 0.00 C ATOM 430 CG GLN A 29 -10.267 -5.791 6.016 1.00 0.00 C ATOM 431 CD GLN A 29 -10.703 -7.254 6.049 1.00 0.00 C ATOM 432 OE1 GLN A 29 -11.845 -7.568 6.367 1.00 0.00 O ATOM 433 NE2 GLN A 29 -9.803 -8.165 5.688 1.00 0.00 N ATOM 0 H GLN A 29 -10.391 -5.050 3.496 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.801 -2.964 4.760 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.894 -4.502 6.593 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.165 -5.363 5.091 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.469 -5.672 5.283 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.852 -5.520 6.986 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.860 -7.875 5.428 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.056 -9.153 5.671 1.00 0.00 H new ATOM 442 N GLY A 30 -10.081 -1.420 5.586 1.00 0.00 N ATOM 443 CA GLY A 30 -9.196 -0.468 6.243 1.00 0.00 C ATOM 444 C GLY A 30 -8.635 0.574 5.286 1.00 0.00 C ATOM 445 O GLY A 30 -8.270 1.657 5.739 1.00 0.00 O ATOM 0 H GLY A 30 -10.863 -0.980 5.101 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.740 0.035 7.042 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.372 -1.007 6.709 1.00 0.00 H new ATOM 449 N VAL A 31 -8.548 0.277 3.986 1.00 0.00 N ATOM 450 CA VAL A 31 -8.046 1.220 3.010 1.00 0.00 C ATOM 451 C VAL A 31 -9.181 2.166 2.632 1.00 0.00 C ATOM 452 O VAL A 31 -10.305 1.709 2.431 1.00 0.00 O ATOM 453 CB VAL A 31 -7.516 0.419 1.811 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.399 1.287 0.564 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.149 -0.186 2.149 1.00 0.00 C ATOM 0 H VAL A 31 -8.825 -0.622 3.592 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.228 1.826 3.398 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.230 -0.378 1.602 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.021 0.686 -0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.380 1.685 0.305 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.712 2.111 0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.780 -0.752 1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.446 0.613 2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.247 -0.849 3.008 1.00 0.00 H new ATOM 465 N GLN A 32 -8.891 3.468 2.514 1.00 0.00 N ATOM 466 CA GLN A 32 -9.836 4.424 1.955 1.00 0.00 C ATOM 467 C GLN A 32 -9.307 5.074 0.670 1.00 0.00 C ATOM 468 O GLN A 32 -10.109 5.348 -0.220 1.00 0.00 O ATOM 469 CB GLN A 32 -10.301 5.424 3.019 1.00 0.00 C ATOM 470 CG GLN A 32 -9.186 6.331 3.531 1.00 0.00 C ATOM 471 CD GLN A 32 -9.683 7.353 4.546 1.00 0.00 C ATOM 472 OE1 GLN A 32 -10.418 7.010 5.465 1.00 0.00 O ATOM 473 NE2 GLN A 32 -9.265 8.605 4.390 1.00 0.00 N ATOM 0 H GLN A 32 -8.003 3.878 2.802 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.729 3.882 1.644 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -11.098 6.041 2.603 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -10.728 4.876 3.859 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.407 5.721 3.987 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.731 6.852 2.689 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -8.653 8.845 3.610 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -9.556 9.326 5.051 1.00 0.00 H new ATOM 482 N ARG A 33 -7.993 5.325 0.540 1.00 0.00 N ATOM 483 CA ARG A 33 -7.413 5.870 -0.688 1.00 0.00 C ATOM 484 C ARG A 33 -6.047 5.231 -0.961 1.00 0.00 C ATOM 485 O ARG A 33 -5.420 4.673 -0.057 1.00 0.00 O ATOM 486 CB ARG A 33 -7.297 7.407 -0.598 1.00 0.00 C ATOM 487 CG ARG A 33 -7.736 8.105 -1.893 1.00 0.00 C ATOM 488 CD ARG A 33 -9.267 8.178 -1.965 1.00 0.00 C ATOM 489 NE ARG A 33 -9.772 8.059 -3.343 1.00 0.00 N ATOM 490 CZ ARG A 33 -11.064 7.860 -3.654 1.00 0.00 C ATOM 491 NH1 ARG A 33 -11.987 7.817 -2.686 1.00 0.00 N ATOM 492 NH2 ARG A 33 -11.427 7.704 -4.932 1.00 0.00 N ATOM 0 H ARG A 33 -7.312 5.156 1.280 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.074 5.631 -1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.908 7.767 0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.265 7.678 -0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.315 9.110 -1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.350 7.562 -2.756 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.695 7.383 -1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.603 9.123 -1.538 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.101 8.132 -4.107 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.710 7.935 -1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.968 7.666 -2.923 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.723 7.736 -5.670 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.408 7.553 -5.169 1.00 0.00 H new ATOM 506 N ILE A 34 -5.591 5.336 -2.213 1.00 0.00 N ATOM 507 CA ILE A 34 -4.343 4.763 -2.688 1.00 0.00 C ATOM 508 C ILE A 34 -3.804 5.581 -3.865 1.00 0.00 C ATOM 509 O ILE A 34 -4.596 6.097 -4.653 1.00 0.00 O ATOM 510 CB ILE A 34 -4.570 3.282 -3.046 1.00 0.00 C ATOM 511 CG1 ILE A 34 -3.243 2.628 -3.447 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.628 3.084 -4.149 1.00 0.00 C ATOM 513 CD1 ILE A 34 -3.223 1.147 -3.074 1.00 0.00 C ATOM 0 H ILE A 34 -6.101 5.838 -2.940 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.584 4.801 -1.906 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.962 2.795 -2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.090 2.738 -4.521 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.418 3.141 -2.954 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.743 2.020 -4.356 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.582 3.494 -3.816 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.309 3.598 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.270 0.710 -3.371 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.351 1.041 -1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.034 0.631 -3.588 1.00 0.00 H new ATOM 525 N LYS A 35 -2.476 5.730 -3.946 1.00 0.00 N ATOM 526 CA LYS A 35 -1.732 6.262 -5.085 1.00 0.00 C ATOM 527 C LYS A 35 -0.438 5.441 -5.239 1.00 0.00 C ATOM 528 O LYS A 35 0.461 5.588 -4.414 1.00 0.00 O ATOM 529 CB LYS A 35 -1.363 7.742 -4.841 1.00 0.00 C ATOM 530 CG LYS A 35 -2.406 8.779 -5.287 1.00 0.00 C ATOM 531 CD LYS A 35 -3.401 9.190 -4.194 1.00 0.00 C ATOM 532 CE LYS A 35 -4.234 10.380 -4.696 1.00 0.00 C ATOM 533 NZ LYS A 35 -5.340 10.722 -3.779 1.00 0.00 N ATOM 0 H LYS A 35 -1.862 5.467 -3.175 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.344 6.197 -5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.177 7.878 -3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.427 7.952 -5.358 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.886 9.669 -5.641 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.962 8.376 -6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.053 8.353 -3.945 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.868 9.461 -3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.586 11.248 -4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.641 10.146 -5.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.871 11.530 -4.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.976 9.905 -3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.953 10.973 -2.847 1.00 0.00 H new ATOM 547 N VAL A 36 -0.310 4.597 -6.267 1.00 0.00 N ATOM 548 CA VAL A 36 0.898 3.826 -6.568 1.00 0.00 C ATOM 549 C VAL A 36 1.671 4.514 -7.697 1.00 0.00 C ATOM 550 O VAL A 36 1.164 4.619 -8.814 1.00 0.00 O ATOM 551 CB VAL A 36 0.538 2.378 -6.948 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.788 1.584 -7.356 1.00 0.00 C ATOM 553 CG2 VAL A 36 -0.127 1.643 -5.778 1.00 0.00 C ATOM 0 H VAL A 36 -1.066 4.427 -6.931 1.00 0.00 H new ATOM 0 HA VAL A 36 1.530 3.786 -5.681 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.154 2.441 -7.787 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.502 0.565 -7.619 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.258 2.062 -8.215 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.492 1.560 -6.524 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.369 0.624 -6.079 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.556 1.618 -4.929 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.041 2.164 -5.494 1.00 0.00 H new ATOM 563 N SER A 37 2.909 4.943 -7.422 1.00 0.00 N ATOM 564 CA SER A 37 3.756 5.668 -8.358 1.00 0.00 C ATOM 565 C SER A 37 4.839 4.726 -8.889 1.00 0.00 C ATOM 566 O SER A 37 5.967 4.704 -8.388 1.00 0.00 O ATOM 567 CB SER A 37 4.333 6.899 -7.654 1.00 0.00 C ATOM 568 OG SER A 37 4.961 7.752 -8.590 1.00 0.00 O ATOM 0 H SER A 37 3.354 4.788 -6.518 1.00 0.00 H new ATOM 0 HA SER A 37 3.185 6.020 -9.217 1.00 0.00 H new ATOM 0 HB2 SER A 37 3.538 7.437 -7.138 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.052 6.589 -6.896 1.00 0.00 H new ATOM 0 HG SER A 37 5.324 8.535 -8.127 1.00 0.00 H new ATOM 574 N LEU A 38 4.483 3.928 -9.899 1.00 0.00 N ATOM 575 CA LEU A 38 5.353 2.924 -10.486 1.00 0.00 C ATOM 576 C LEU A 38 6.707 3.520 -10.873 1.00 0.00 C ATOM 577 O LEU A 38 7.743 2.993 -10.479 1.00 0.00 O ATOM 578 CB LEU A 38 4.632 2.286 -11.681 1.00 0.00 C ATOM 579 CG LEU A 38 4.842 0.777 -11.800 1.00 0.00 C ATOM 580 CD1 LEU A 38 6.288 0.400 -12.137 1.00 0.00 C ATOM 581 CD2 LEU A 38 4.356 0.001 -10.574 1.00 0.00 C ATOM 0 H LEU A 38 3.562 3.968 -10.335 1.00 0.00 H new ATOM 0 HA LEU A 38 5.567 2.147 -9.753 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.564 2.488 -11.598 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.977 2.764 -12.598 1.00 0.00 H new ATOM 0 HG LEU A 38 4.218 0.478 -12.642 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.374 -0.684 -12.208 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.569 0.850 -13.089 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.951 0.766 -11.353 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.534 -1.064 -10.723 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.898 0.339 -9.691 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.289 0.174 -10.433 1.00 0.00 H new ATOM 593 N ASP A 39 6.698 4.650 -11.587 1.00 0.00 N ATOM 594 CA ASP A 39 7.877 5.441 -11.923 1.00 0.00 C ATOM 595 C ASP A 39 8.785 5.600 -10.714 1.00 0.00 C ATOM 596 O ASP A 39 9.987 5.352 -10.780 1.00 0.00 O ATOM 597 CB ASP A 39 7.450 6.849 -12.352 1.00 0.00 C ATOM 598 CG ASP A 39 6.424 6.825 -13.475 1.00 0.00 C ATOM 599 OD1 ASP A 39 5.345 6.238 -13.225 1.00 0.00 O ATOM 600 OD2 ASP A 39 6.736 7.370 -14.551 1.00 0.00 O ATOM 0 H ASP A 39 5.836 5.050 -11.958 1.00 0.00 H new ATOM 0 HA ASP A 39 8.403 4.924 -12.725 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.034 7.377 -11.494 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.327 7.409 -12.676 1.00 0.00 H new ATOM 605 N ASN A 40 8.191 6.051 -9.604 1.00 0.00 N ATOM 606 CA ASN A 40 8.947 6.366 -8.408 1.00 0.00 C ATOM 607 C ASN A 40 9.375 5.087 -7.677 1.00 0.00 C ATOM 608 O ASN A 40 10.129 5.152 -6.709 1.00 0.00 O ATOM 609 CB ASN A 40 8.149 7.282 -7.474 1.00 0.00 C ATOM 610 CG ASN A 40 9.067 8.174 -6.640 1.00 0.00 C ATOM 611 OD1 ASN A 40 9.741 9.041 -7.184 1.00 0.00 O ATOM 612 ND2 ASN A 40 9.093 8.026 -5.317 1.00 0.00 N ATOM 0 H ASN A 40 7.186 6.203 -9.519 1.00 0.00 H new ATOM 0 HA ASN A 40 9.846 6.900 -8.715 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.474 7.903 -8.063 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.530 6.677 -6.812 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.678 8.637 -4.747 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.528 7.301 -4.874 1.00 0.00 H new ATOM 619 N GLN A 41 8.848 3.929 -8.103 1.00 0.00 N ATOM 620 CA GLN A 41 9.045 2.606 -7.519 1.00 0.00 C ATOM 621 C GLN A 41 8.504 2.554 -6.099 1.00 0.00 C ATOM 622 O GLN A 41 8.933 1.743 -5.280 1.00 0.00 O ATOM 623 CB GLN A 41 10.511 2.181 -7.614 1.00 0.00 C ATOM 624 CG GLN A 41 11.013 2.562 -9.000 1.00 0.00 C ATOM 625 CD GLN A 41 12.312 1.849 -9.347 1.00 0.00 C ATOM 626 OE1 GLN A 41 13.383 2.249 -8.903 1.00 0.00 O ATOM 627 NE2 GLN A 41 12.230 0.771 -10.121 1.00 0.00 N ATOM 0 H GLN A 41 8.234 3.897 -8.917 1.00 0.00 H new ATOM 0 HA GLN A 41 8.473 1.879 -8.096 1.00 0.00 H new ATOM 0 HB2 GLN A 41 11.103 2.675 -6.843 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.609 1.107 -7.453 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.254 2.315 -9.742 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.166 3.640 -9.047 1.00 0.00 H new ATOM 0 HE21 GLN A 41 11.324 0.464 -10.474 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.074 0.251 -10.362 1.00 0.00 H new ATOM 636 N GLU A 42 7.559 3.450 -5.833 1.00 0.00 N ATOM 637 CA GLU A 42 7.030 3.734 -4.506 1.00 0.00 C ATOM 638 C GLU A 42 5.523 3.986 -4.595 1.00 0.00 C ATOM 639 O GLU A 42 4.990 4.289 -5.663 1.00 0.00 O ATOM 640 CB GLU A 42 7.790 4.931 -3.899 1.00 0.00 C ATOM 641 CG GLU A 42 8.094 4.736 -2.402 1.00 0.00 C ATOM 642 CD GLU A 42 8.873 5.894 -1.796 1.00 0.00 C ATOM 643 OE1 GLU A 42 8.872 6.980 -2.419 1.00 0.00 O ATOM 644 OE2 GLU A 42 9.353 5.752 -0.649 1.00 0.00 O ATOM 0 H GLU A 42 7.126 4.017 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 42 7.178 2.879 -3.846 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.725 5.077 -4.441 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.200 5.838 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.156 4.613 -1.860 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.662 3.815 -2.269 1.00 0.00 H new ATOM 651 N ALA A 43 4.824 3.863 -3.469 1.00 0.00 N ATOM 652 CA ALA A 43 3.389 4.056 -3.385 1.00 0.00 C ATOM 653 C ALA A 43 3.050 4.754 -2.078 1.00 0.00 C ATOM 654 O ALA A 43 3.835 4.701 -1.136 1.00 0.00 O ATOM 655 CB ALA A 43 2.693 2.699 -3.461 1.00 0.00 C ATOM 0 H ALA A 43 5.253 3.622 -2.576 1.00 0.00 H new ATOM 0 HA ALA A 43 3.047 4.676 -4.214 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.614 2.840 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.942 2.215 -4.405 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.026 2.072 -2.634 1.00 0.00 H new ATOM 661 N THR A 44 1.878 5.383 -2.036 1.00 0.00 N ATOM 662 CA THR A 44 1.346 6.178 -0.957 1.00 0.00 C ATOM 663 C THR A 44 -0.093 5.703 -0.746 1.00 0.00 C ATOM 664 O THR A 44 -0.949 5.943 -1.599 1.00 0.00 O ATOM 665 CB THR A 44 1.412 7.644 -1.404 1.00 0.00 C ATOM 666 OG1 THR A 44 2.766 8.045 -1.506 1.00 0.00 O ATOM 667 CG2 THR A 44 0.694 8.563 -0.424 1.00 0.00 C ATOM 0 H THR A 44 1.232 5.340 -2.824 1.00 0.00 H new ATOM 0 HA THR A 44 1.895 6.081 -0.020 1.00 0.00 H new ATOM 0 HB THR A 44 0.916 7.722 -2.372 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.809 8.981 -1.793 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.762 9.593 -0.774 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.354 8.272 -0.354 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.159 8.482 0.558 1.00 0.00 H new ATOM 675 N ILE A 45 -0.355 4.990 0.351 1.00 0.00 N ATOM 676 CA ILE A 45 -1.656 4.412 0.656 1.00 0.00 C ATOM 677 C ILE A 45 -2.191 5.051 1.937 1.00 0.00 C ATOM 678 O ILE A 45 -1.398 5.575 2.722 1.00 0.00 O ATOM 679 CB ILE A 45 -1.529 2.888 0.732 1.00 0.00 C ATOM 680 CG1 ILE A 45 -0.567 2.434 -0.379 1.00 0.00 C ATOM 681 CG2 ILE A 45 -2.924 2.252 0.615 1.00 0.00 C ATOM 682 CD1 ILE A 45 -0.428 0.932 -0.441 1.00 0.00 C ATOM 0 H ILE A 45 0.349 4.797 1.064 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.382 4.621 -0.130 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.118 2.565 1.688 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.926 2.803 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.413 2.880 -0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -2.835 1.167 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.555 2.605 1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.373 2.532 -0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.262 0.663 -1.241 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.043 0.563 0.509 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.402 0.484 -0.636 1.00 0.00 H new ATOM 694 N VAL A 46 -3.515 5.047 2.138 1.00 0.00 N ATOM 695 CA VAL A 46 -4.136 5.712 3.275 1.00 0.00 C ATOM 696 C VAL A 46 -5.142 4.771 3.945 1.00 0.00 C ATOM 697 O VAL A 46 -6.125 4.347 3.323 1.00 0.00 O ATOM 698 CB VAL A 46 -4.622 7.123 2.908 1.00 0.00 C ATOM 699 CG1 VAL A 46 -6.038 7.138 2.417 1.00 0.00 C ATOM 700 CG2 VAL A 46 -4.594 8.054 4.117 1.00 0.00 C ATOM 0 H VAL A 46 -4.177 4.583 1.516 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.403 5.917 4.056 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.942 7.455 2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.328 8.160 2.173 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.121 6.515 1.527 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.697 6.750 3.194 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.944 9.043 3.822 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.243 7.657 4.897 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.575 8.127 4.496 1.00 0.00 H new ATOM 710 N TYR A 47 -4.831 4.383 5.186 1.00 0.00 N ATOM 711 CA TYR A 47 -5.529 3.338 5.920 1.00 0.00 C ATOM 712 C TYR A 47 -5.322 3.519 7.423 1.00 0.00 C ATOM 713 O TYR A 47 -4.666 4.473 7.838 1.00 0.00 O ATOM 714 CB TYR A 47 -5.079 1.957 5.431 1.00 0.00 C ATOM 715 CG TYR A 47 -3.627 1.612 5.675 1.00 0.00 C ATOM 716 CD1 TYR A 47 -2.665 1.905 4.693 1.00 0.00 C ATOM 717 CD2 TYR A 47 -3.283 0.784 6.757 1.00 0.00 C ATOM 718 CE1 TYR A 47 -1.409 1.280 4.735 1.00 0.00 C ATOM 719 CE2 TYR A 47 -2.058 0.098 6.751 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.117 0.343 5.739 1.00 0.00 C ATOM 721 OH TYR A 47 0.071 -0.326 5.717 1.00 0.00 O ATOM 0 H TYR A 47 -4.066 4.801 5.716 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.600 3.414 5.731 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.698 1.202 5.915 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.273 1.891 4.361 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.892 2.610 3.907 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.960 0.676 7.592 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.664 1.521 3.992 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.839 -0.620 7.527 1.00 0.00 H new ATOM 0 HH TYR A 47 0.053 -1.047 6.381 1.00 0.00 H new ATOM 731 N GLN A 48 -5.915 2.650 8.248 1.00 0.00 N ATOM 732 CA GLN A 48 -5.964 2.806 9.679 1.00 0.00 C ATOM 733 C GLN A 48 -5.781 1.449 10.374 1.00 0.00 C ATOM 734 O GLN A 48 -6.457 0.490 9.993 1.00 0.00 O ATOM 735 CB GLN A 48 -7.308 3.497 9.955 1.00 0.00 C ATOM 736 CG GLN A 48 -7.913 3.134 11.300 1.00 0.00 C ATOM 737 CD GLN A 48 -9.043 4.095 11.670 1.00 0.00 C ATOM 738 OE1 GLN A 48 -8.859 5.312 11.669 1.00 0.00 O ATOM 739 NE2 GLN A 48 -10.230 3.567 11.953 1.00 0.00 N ATOM 0 H GLN A 48 -6.380 1.805 7.918 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.155 3.414 10.084 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.168 4.577 9.908 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.012 3.232 9.166 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.295 2.114 11.267 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.141 3.161 12.069 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -10.353 2.554 11.946 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -11.018 4.175 12.177 1.00 0.00 H new ATOM 748 N PRO A 49 -4.900 1.356 11.392 1.00 0.00 N ATOM 749 CA PRO A 49 -4.675 0.138 12.159 1.00 0.00 C ATOM 750 C PRO A 49 -5.881 -0.150 13.054 1.00 0.00 C ATOM 751 O PRO A 49 -5.836 0.030 14.269 1.00 0.00 O ATOM 752 CB PRO A 49 -3.402 0.386 12.975 1.00 0.00 C ATOM 753 CG PRO A 49 -3.407 1.897 13.185 1.00 0.00 C ATOM 754 CD PRO A 49 -4.033 2.420 11.893 1.00 0.00 C ATOM 0 HA PRO A 49 -4.554 -0.737 11.520 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.421 -0.152 13.923 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.511 0.057 12.440 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -3.991 2.181 14.060 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -2.400 2.288 13.333 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.603 3.330 12.079 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.264 2.670 11.162 1.00 0.00 H new ATOM 762 N HIS A 50 -6.970 -0.598 12.436 1.00 0.00 N ATOM 763 CA HIS A 50 -8.167 -1.038 13.129 1.00 0.00 C ATOM 764 C HIS A 50 -8.781 -2.200 12.358 1.00 0.00 C ATOM 765 O HIS A 50 -9.032 -3.257 12.929 1.00 0.00 O ATOM 766 CB HIS A 50 -9.138 0.139 13.292 1.00 0.00 C ATOM 767 CG HIS A 50 -10.234 -0.126 14.292 1.00 0.00 C ATOM 768 ND1 HIS A 50 -10.069 -0.691 15.537 1.00 0.00 N ATOM 769 CD2 HIS A 50 -11.550 0.229 14.169 1.00 0.00 C ATOM 770 CE1 HIS A 50 -11.268 -0.686 16.144 1.00 0.00 C ATOM 771 NE2 HIS A 50 -12.200 -0.133 15.352 1.00 0.00 N ATOM 0 H HIS A 50 -7.042 -0.665 11.421 1.00 0.00 H new ATOM 0 HA HIS A 50 -7.926 -1.390 14.132 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -8.579 1.022 13.602 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -9.586 0.368 12.325 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.004 0.704 13.312 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -11.456 -1.074 17.134 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -13.188 -0.003 15.570 1.00 0.00 H new ATOM 779 N LEU A 51 -8.991 -2.007 11.052 1.00 0.00 N ATOM 780 CA LEU A 51 -9.480 -3.059 10.174 1.00 0.00 C ATOM 781 C LEU A 51 -8.325 -3.889 9.606 1.00 0.00 C ATOM 782 O LEU A 51 -8.538 -5.055 9.287 1.00 0.00 O ATOM 783 CB LEU A 51 -10.329 -2.456 9.051 1.00 0.00 C ATOM 784 CG LEU A 51 -11.680 -1.925 9.551 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.257 -0.927 8.542 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.692 -3.059 9.762 1.00 0.00 C ATOM 0 H LEU A 51 -8.825 -1.118 10.581 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.107 -3.731 10.760 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.776 -1.644 8.579 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.501 -3.212 8.285 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.503 -1.435 10.508 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.215 -0.556 8.905 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.567 -0.092 8.421 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.400 -1.422 7.582 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.635 -2.643 10.116 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -12.856 -3.580 8.819 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.304 -3.760 10.501 1.00 0.00 H new ATOM 798 N ILE A 52 -7.120 -3.311 9.460 1.00 0.00 N ATOM 799 CA ILE A 52 -5.988 -3.975 8.839 1.00 0.00 C ATOM 800 C ILE A 52 -4.822 -4.055 9.820 1.00 0.00 C ATOM 801 O ILE A 52 -4.580 -3.111 10.569 1.00 0.00 O ATOM 802 CB ILE A 52 -5.649 -3.271 7.524 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.718 -4.087 6.627 1.00 0.00 C ATOM 804 CG2 ILE A 52 -5.025 -1.911 7.772 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.356 -5.420 6.257 1.00 0.00 C ATOM 0 H ILE A 52 -6.915 -2.363 9.776 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.234 -5.007 8.587 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.600 -3.155 7.004 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.491 -3.523 5.722 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.772 -4.261 7.140 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.796 -1.436 6.818 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.723 -1.287 8.329 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.107 -2.031 8.347 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.676 -5.984 5.618 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.559 -5.990 7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.290 -5.241 5.724 1.00 0.00 H new ATOM 817 N SER A 53 -4.057 -5.150 9.796 1.00 0.00 N ATOM 818 CA SER A 53 -3.035 -5.447 10.790 1.00 0.00 C ATOM 819 C SER A 53 -1.705 -4.759 10.511 1.00 0.00 C ATOM 820 O SER A 53 -0.644 -5.297 10.820 1.00 0.00 O ATOM 821 CB SER A 53 -2.846 -6.948 10.878 1.00 0.00 C ATOM 822 OG SER A 53 -4.104 -7.594 10.871 1.00 0.00 O ATOM 0 H SER A 53 -4.136 -5.863 9.071 1.00 0.00 H new ATOM 0 HA SER A 53 -3.385 -5.052 11.744 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.244 -7.297 10.039 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.302 -7.202 11.788 1.00 0.00 H new ATOM 0 HG SER A 53 -3.974 -8.564 10.926 1.00 0.00 H new ATOM 828 N VAL A 54 -1.780 -3.583 9.902 1.00 0.00 N ATOM 829 CA VAL A 54 -0.722 -2.620 9.670 1.00 0.00 C ATOM 830 C VAL A 54 0.216 -3.078 8.551 1.00 0.00 C ATOM 831 O VAL A 54 0.346 -2.411 7.524 1.00 0.00 O ATOM 832 CB VAL A 54 -0.092 -2.174 11.006 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.350 -2.629 11.193 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.121 -0.649 11.088 1.00 0.00 C ATOM 0 H VAL A 54 -2.668 -3.253 9.524 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.123 -1.691 9.264 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.684 -2.642 11.792 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.721 -2.276 12.155 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.395 -3.718 11.164 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.967 -2.219 10.394 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.323 -0.327 12.030 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.446 -0.229 10.257 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.153 -0.301 11.035 1.00 0.00 H new ATOM 844 N GLU A 55 0.808 -4.249 8.749 1.00 0.00 N ATOM 845 CA GLU A 55 1.695 -4.932 7.829 1.00 0.00 C ATOM 846 C GLU A 55 0.839 -5.652 6.783 1.00 0.00 C ATOM 847 O GLU A 55 1.200 -5.675 5.606 1.00 0.00 O ATOM 848 CB GLU A 55 2.554 -5.893 8.649 1.00 0.00 C ATOM 849 CG GLU A 55 3.671 -6.649 7.897 1.00 0.00 C ATOM 850 CD GLU A 55 4.955 -5.908 7.538 1.00 0.00 C ATOM 851 OE1 GLU A 55 5.177 -4.816 8.091 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.714 -6.473 6.707 1.00 0.00 O ATOM 0 H GLU A 55 0.670 -4.776 9.611 1.00 0.00 H new ATOM 0 HA GLU A 55 2.357 -4.249 7.297 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.014 -5.329 9.460 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.895 -6.630 9.107 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.948 -7.513 8.502 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.243 -7.032 6.971 1.00 0.00 H new ATOM 859 N GLU A 56 -0.296 -6.237 7.210 1.00 0.00 N ATOM 860 CA GLU A 56 -1.159 -7.059 6.358 1.00 0.00 C ATOM 861 C GLU A 56 -1.385 -6.413 4.993 1.00 0.00 C ATOM 862 O GLU A 56 -1.126 -7.028 3.960 1.00 0.00 O ATOM 863 CB GLU A 56 -2.514 -7.291 7.044 1.00 0.00 C ATOM 864 CG GLU A 56 -2.801 -8.758 7.400 1.00 0.00 C ATOM 865 CD GLU A 56 -4.000 -9.282 6.619 1.00 0.00 C ATOM 866 OE1 GLU A 56 -3.963 -9.148 5.375 1.00 0.00 O ATOM 867 OE2 GLU A 56 -4.941 -9.769 7.278 1.00 0.00 O ATOM 0 H GLU A 56 -0.638 -6.148 8.167 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.654 -8.013 6.204 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.553 -6.694 7.955 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.306 -6.927 6.390 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.924 -9.368 7.181 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.992 -8.846 8.470 1.00 0.00 H new ATOM 874 N MET A 57 -1.839 -5.154 5.019 1.00 0.00 N ATOM 875 CA MET A 57 -1.984 -4.286 3.869 1.00 0.00 C ATOM 876 C MET A 57 -0.860 -4.555 2.862 1.00 0.00 C ATOM 877 O MET A 57 -1.117 -4.907 1.715 1.00 0.00 O ATOM 878 CB MET A 57 -2.015 -2.828 4.382 1.00 0.00 C ATOM 879 CG MET A 57 -3.136 -1.972 3.784 1.00 0.00 C ATOM 880 SD MET A 57 -2.720 -0.870 2.411 1.00 0.00 S ATOM 881 CE MET A 57 -2.253 -2.027 1.116 1.00 0.00 C ATOM 0 H MET A 57 -2.125 -4.702 5.888 1.00 0.00 H new ATOM 0 HA MET A 57 -2.913 -4.478 3.333 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.122 -2.839 5.467 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.057 -2.357 4.161 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.925 -2.643 3.446 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.556 -1.364 4.585 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.285 -1.524 0.150 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.243 -2.392 1.301 1.00 0.00 H new ATOM 0 HE3 MET A 57 -2.947 -2.867 1.111 1.00 0.00 H new ATOM 891 N LYS A 58 0.392 -4.429 3.302 1.00 0.00 N ATOM 892 CA LYS A 58 1.548 -4.615 2.445 1.00 0.00 C ATOM 893 C LYS A 58 1.724 -6.082 2.070 1.00 0.00 C ATOM 894 O LYS A 58 2.053 -6.393 0.926 1.00 0.00 O ATOM 895 CB LYS A 58 2.792 -4.046 3.137 1.00 0.00 C ATOM 896 CG LYS A 58 3.997 -4.075 2.192 1.00 0.00 C ATOM 897 CD LYS A 58 4.884 -5.291 2.469 1.00 0.00 C ATOM 898 CE LYS A 58 5.789 -5.138 3.694 1.00 0.00 C ATOM 899 NZ LYS A 58 6.997 -5.984 3.575 1.00 0.00 N ATOM 0 H LYS A 58 0.627 -4.194 4.266 1.00 0.00 H new ATOM 0 HA LYS A 58 1.395 -4.072 1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.600 -3.022 3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.013 -4.625 4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.652 -4.100 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.579 -3.161 2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.249 -6.166 2.606 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.505 -5.482 1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.082 -4.094 3.805 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.237 -5.411 4.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.717 -5.659 4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.750 -6.973 3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.375 -5.916 2.609 1.00 0.00 H new ATOM 913 N LYS A 59 1.543 -6.996 3.023 1.00 0.00 N ATOM 914 CA LYS A 59 1.704 -8.411 2.741 1.00 0.00 C ATOM 915 C LYS A 59 0.803 -8.886 1.609 1.00 0.00 C ATOM 916 O LYS A 59 1.176 -9.810 0.893 1.00 0.00 O ATOM 917 CB LYS A 59 1.497 -9.262 3.992 1.00 0.00 C ATOM 918 CG LYS A 59 2.435 -8.886 5.137 1.00 0.00 C ATOM 919 CD LYS A 59 3.899 -8.712 4.700 1.00 0.00 C ATOM 920 CE LYS A 59 4.835 -9.239 5.796 1.00 0.00 C ATOM 921 NZ LYS A 59 6.214 -8.801 5.554 1.00 0.00 N ATOM 0 H LYS A 59 1.287 -6.779 3.986 1.00 0.00 H new ATOM 0 HA LYS A 59 2.734 -8.541 2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.465 -9.159 4.327 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.646 -10.312 3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.087 -7.958 5.591 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.383 -9.656 5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.076 -9.249 3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.108 -7.660 4.506 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.500 -8.882 6.770 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.794 -10.328 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.864 -9.361 6.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.450 -8.937 4.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.306 -7.794 5.798 1.00 0.00 H new ATOM 935 N GLN A 60 -0.350 -8.250 1.407 1.00 0.00 N ATOM 936 CA GLN A 60 -1.234 -8.594 0.313 1.00 0.00 C ATOM 937 C GLN A 60 -0.512 -8.319 -1.004 1.00 0.00 C ATOM 938 O GLN A 60 -0.517 -9.134 -1.922 1.00 0.00 O ATOM 939 CB GLN A 60 -2.520 -7.781 0.432 1.00 0.00 C ATOM 940 CG GLN A 60 -3.180 -7.963 1.811 1.00 0.00 C ATOM 941 CD GLN A 60 -4.568 -8.606 1.785 1.00 0.00 C ATOM 942 OE1 GLN A 60 -5.202 -8.725 0.740 1.00 0.00 O ATOM 943 NE2 GLN A 60 -5.077 -9.028 2.938 1.00 0.00 N ATOM 0 H GLN A 60 -0.689 -7.489 1.996 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.501 -9.650 0.345 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.300 -6.726 0.270 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.217 -8.085 -0.349 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.525 -8.574 2.433 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.257 -6.988 2.291 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.542 -8.924 3.800 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.003 -9.456 2.961 1.00 0.00 H new ATOM 952 N ILE A 61 0.150 -7.165 -1.062 1.00 0.00 N ATOM 953 CA ILE A 61 1.013 -6.819 -2.183 1.00 0.00 C ATOM 954 C ILE A 61 2.181 -7.803 -2.302 1.00 0.00 C ATOM 955 O ILE A 61 2.431 -8.270 -3.411 1.00 0.00 O ATOM 956 CB ILE A 61 1.444 -5.344 -2.158 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.261 -4.405 -2.465 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.491 -5.059 -3.246 1.00 0.00 C ATOM 959 CD1 ILE A 61 -0.423 -3.925 -1.195 1.00 0.00 C ATOM 0 H ILE A 61 0.102 -6.449 -0.337 1.00 0.00 H new ATOM 0 HA ILE A 61 0.431 -6.922 -3.099 1.00 0.00 H new ATOM 0 HB ILE A 61 1.841 -5.165 -1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.617 -3.546 -3.033 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.462 -4.925 -3.093 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.779 -4.009 -3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.369 -5.683 -3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.068 -5.283 -4.225 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.251 -3.266 -1.455 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.802 -4.783 -0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.294 -3.382 -0.579 1.00 0.00 H new ATOM 971 N GLU A 62 2.878 -8.148 -1.204 1.00 0.00 N ATOM 972 CA GLU A 62 3.966 -9.127 -1.286 1.00 0.00 C ATOM 973 C GLU A 62 3.433 -10.388 -1.984 1.00 0.00 C ATOM 974 O GLU A 62 3.980 -10.879 -2.977 1.00 0.00 O ATOM 975 CB GLU A 62 4.559 -9.495 0.084 1.00 0.00 C ATOM 976 CG GLU A 62 5.200 -8.283 0.765 1.00 0.00 C ATOM 977 CD GLU A 62 6.332 -8.653 1.715 1.00 0.00 C ATOM 978 OE1 GLU A 62 7.366 -9.121 1.204 1.00 0.00 O ATOM 979 OE2 GLU A 62 6.195 -8.398 2.938 1.00 0.00 O ATOM 0 H GLU A 62 2.710 -7.771 -0.271 1.00 0.00 H new ATOM 0 HA GLU A 62 4.778 -8.674 -1.855 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.775 -9.900 0.724 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.305 -10.280 -0.041 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.583 -7.606 0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.434 -7.739 1.318 1.00 0.00 H new ATOM 986 N ALA A 63 2.307 -10.865 -1.446 1.00 0.00 N ATOM 987 CA ALA A 63 1.608 -12.086 -1.797 1.00 0.00 C ATOM 988 C ALA A 63 1.108 -12.125 -3.243 1.00 0.00 C ATOM 989 O ALA A 63 0.892 -13.219 -3.760 1.00 0.00 O ATOM 990 CB ALA A 63 0.453 -12.294 -0.815 1.00 0.00 C ATOM 0 H ALA A 63 1.831 -10.362 -0.697 1.00 0.00 H new ATOM 0 HA ALA A 63 2.327 -12.902 -1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -0.080 -13.210 -1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 63 0.847 -12.373 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -0.231 -11.448 -0.874 1.00 0.00 H new ATOM 996 N MET A 64 0.948 -10.979 -3.920 1.00 0.00 N ATOM 997 CA MET A 64 0.721 -10.987 -5.364 1.00 0.00 C ATOM 998 C MET A 64 1.838 -11.764 -6.069 1.00 0.00 C ATOM 999 O MET A 64 1.603 -12.399 -7.094 1.00 0.00 O ATOM 1000 CB MET A 64 0.659 -9.563 -5.927 1.00 0.00 C ATOM 1001 CG MET A 64 -0.528 -8.742 -5.415 1.00 0.00 C ATOM 1002 SD MET A 64 -2.171 -9.430 -5.736 1.00 0.00 S ATOM 1003 CE MET A 64 -3.187 -8.056 -5.161 1.00 0.00 C ATOM 0 H MET A 64 0.972 -10.052 -3.496 1.00 0.00 H new ATOM 0 HA MET A 64 -0.238 -11.473 -5.546 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.583 -9.043 -5.675 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.609 -9.615 -7.015 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.415 -8.611 -4.339 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.478 -7.750 -5.864 1.00 0.00 H new ATOM 0 HE1 MET A 64 -4.219 -8.388 -5.049 1.00 0.00 H new ATOM 0 HE2 MET A 64 -2.813 -7.704 -4.200 1.00 0.00 H new ATOM 0 HE3 MET A 64 -3.144 -7.243 -5.886 1.00 0.00 H new ATOM 1013 N GLY A 65 3.048 -11.701 -5.506 1.00 0.00 N ATOM 1014 CA GLY A 65 4.203 -12.472 -5.942 1.00 0.00 C ATOM 1015 C GLY A 65 5.335 -11.540 -6.353 1.00 0.00 C ATOM 1016 O GLY A 65 5.991 -11.768 -7.366 1.00 0.00 O ATOM 0 H GLY A 65 3.251 -11.093 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.536 -13.127 -5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 65 3.927 -13.112 -6.780 1.00 0.00 H new ATOM 1020 N PHE A 66 5.561 -10.493 -5.555 1.00 0.00 N ATOM 1021 CA PHE A 66 6.565 -9.469 -5.800 1.00 0.00 C ATOM 1022 C PHE A 66 7.061 -9.022 -4.433 1.00 0.00 C ATOM 1023 O PHE A 66 6.219 -8.770 -3.582 1.00 0.00 O ATOM 1024 CB PHE A 66 5.918 -8.272 -6.500 1.00 0.00 C ATOM 1025 CG PHE A 66 5.574 -8.555 -7.942 1.00 0.00 C ATOM 1026 CD1 PHE A 66 6.594 -8.526 -8.908 1.00 0.00 C ATOM 1027 CD2 PHE A 66 4.273 -8.944 -8.304 1.00 0.00 C ATOM 1028 CE1 PHE A 66 6.314 -8.881 -10.234 1.00 0.00 C ATOM 1029 CE2 PHE A 66 3.981 -9.248 -9.644 1.00 0.00 C ATOM 1030 CZ PHE A 66 5.003 -9.221 -10.611 1.00 0.00 C ATOM 0 H PHE A 66 5.032 -10.335 -4.697 1.00 0.00 H new ATOM 0 HA PHE A 66 7.372 -9.851 -6.425 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.012 -7.989 -5.964 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.596 -7.419 -6.453 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.594 -8.230 -8.628 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.499 -9.009 -7.553 1.00 0.00 H new ATOM 0 HE1 PHE A 66 7.106 -8.893 -10.968 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.972 -9.503 -9.932 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.781 -9.461 -11.640 1.00 0.00 H new ATOM 1040 N PRO A 67 8.367 -8.910 -4.176 1.00 0.00 N ATOM 1041 CA PRO A 67 8.836 -8.443 -2.884 1.00 0.00 C ATOM 1042 C PRO A 67 8.392 -6.992 -2.689 1.00 0.00 C ATOM 1043 O PRO A 67 8.700 -6.152 -3.530 1.00 0.00 O ATOM 1044 CB PRO A 67 10.360 -8.593 -2.939 1.00 0.00 C ATOM 1045 CG PRO A 67 10.685 -8.483 -4.433 1.00 0.00 C ATOM 1046 CD PRO A 67 9.463 -9.103 -5.110 1.00 0.00 C ATOM 0 HA PRO A 67 8.433 -9.002 -2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 67 10.860 -7.814 -2.363 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.683 -9.550 -2.529 1.00 0.00 H new ATOM 0 HG2 PRO A 67 10.830 -7.446 -4.737 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.599 -9.020 -4.686 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.255 -8.620 -6.065 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.622 -10.161 -5.316 1.00 0.00 H new ATOM 1054 N ALA A 68 7.657 -6.692 -1.610 1.00 0.00 N ATOM 1055 CA ALA A 68 7.207 -5.343 -1.326 1.00 0.00 C ATOM 1056 C ALA A 68 7.529 -4.976 0.121 1.00 0.00 C ATOM 1057 O ALA A 68 8.006 -5.786 0.922 1.00 0.00 O ATOM 1058 CB ALA A 68 5.722 -5.225 -1.670 1.00 0.00 C ATOM 0 H ALA A 68 7.364 -7.382 -0.918 1.00 0.00 H new ATOM 0 HA ALA A 68 7.737 -4.621 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.379 -4.212 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.575 -5.444 -2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 68 5.152 -5.934 -1.070 1.00 0.00 H new ATOM 1064 N PHE A 69 7.263 -3.730 0.487 1.00 0.00 N ATOM 1065 CA PHE A 69 7.821 -3.124 1.675 1.00 0.00 C ATOM 1066 C PHE A 69 6.961 -1.970 2.152 1.00 0.00 C ATOM 1067 O PHE A 69 6.263 -1.348 1.357 1.00 0.00 O ATOM 1068 CB PHE A 69 9.292 -2.734 1.498 1.00 0.00 C ATOM 1069 CG PHE A 69 10.137 -3.209 2.658 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.647 -4.520 2.645 1.00 0.00 C ATOM 1071 CD2 PHE A 69 10.204 -2.443 3.837 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.259 -5.048 3.793 1.00 0.00 C ATOM 1073 CE2 PHE A 69 10.765 -2.995 5.001 1.00 0.00 C ATOM 1074 CZ PHE A 69 11.330 -4.280 4.968 1.00 0.00 C ATOM 0 H PHE A 69 6.648 -3.111 -0.041 1.00 0.00 H new ATOM 0 HA PHE A 69 7.812 -3.878 2.462 1.00 0.00 H new ATOM 0 HB2 PHE A 69 9.673 -3.161 0.570 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.373 -1.651 1.407 1.00 0.00 H new ATOM 0 HD1 PHE A 69 10.568 -5.121 1.751 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.825 -1.432 3.847 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.675 -6.044 3.773 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.762 -2.430 5.922 1.00 0.00 H new ATOM 0 HZ PHE A 69 11.819 -4.678 5.845 1.00 0.00 H new ATOM 1084 N VAL A 70 6.990 -1.737 3.462 1.00 0.00 N ATOM 1085 CA VAL A 70 6.173 -0.776 4.173 1.00 0.00 C ATOM 1086 C VAL A 70 7.141 0.095 4.966 1.00 0.00 C ATOM 1087 O VAL A 70 8.006 -0.437 5.660 1.00 0.00 O ATOM 1088 CB VAL A 70 5.103 -1.505 4.996 1.00 0.00 C ATOM 1089 CG1 VAL A 70 5.733 -2.206 6.177 1.00 0.00 C ATOM 1090 CG2 VAL A 70 3.989 -0.590 5.501 1.00 0.00 C ATOM 0 H VAL A 70 7.620 -2.245 4.083 1.00 0.00 H new ATOM 0 HA VAL A 70 5.595 -0.122 3.521 1.00 0.00 H new ATOM 0 HB VAL A 70 4.648 -2.226 4.316 1.00 0.00 H new ATOM 0 HG11 VAL A 70 4.961 -2.718 6.751 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.463 -2.933 5.821 1.00 0.00 H new ATOM 0 HG13 VAL A 70 6.230 -1.473 6.812 1.00 0.00 H new ATOM 0 HG21 VAL A 70 3.270 -1.175 6.074 1.00 0.00 H new ATOM 0 HG22 VAL A 70 4.415 0.185 6.137 1.00 0.00 H new ATOM 0 HG23 VAL A 70 3.486 -0.127 4.652 1.00 0.00 H new