USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 22:sc= 0.578! USER MOD Single : A 5 SER OG : rot 1:sc= 0.604 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00681) USER MOD Single : A 12 ASN : amide:sc= -0.116 K(o=-0.12,f=0.86) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.252 X(o=-0.25,f=-0.23) USER MOD Single : A 25 GLN : amide:sc= -0.762 K(o=-0.76,f=0) USER MOD Single : A 28 HIS : no HE2:sc= -8.89! C(o=-8.9!,f=-8.1!) USER MOD Single : A 36 THR OG1 : rot 127:sc= 0.0713 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -135:sc= -0.882 (180deg=-2.61!) USER MOD Single : A 40 LYS NZ :NH3+ -143:sc= -1.31! (180deg=-1.89!) USER MOD Single : A 44 GLN : amide:sc= -0.0335 X(o=-0.033,f=-0.39) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -2.56 K(o=-2.6,f=0.76) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.7) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.308 -19.551 1.663 1.00 0.00 N ATOM 2 CA GLY A 1 12.021 -20.134 1.330 1.00 0.00 C ATOM 3 C GLY A 1 12.043 -20.869 0.005 1.00 0.00 C ATOM 4 O GLY A 1 12.009 -20.249 -1.058 1.00 0.00 O ATOM 0 H1 GLY A 1 13.241 -19.060 2.577 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.024 -20.303 1.726 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.583 -18.872 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.723 -20.824 2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.268 -19.347 1.293 1.00 0.00 H new ATOM 8 N SER A 2 12.102 -22.196 0.066 1.00 0.00 N ATOM 9 CA SER A 2 12.135 -23.016 -1.139 1.00 0.00 C ATOM 10 C SER A 2 10.876 -22.805 -1.974 1.00 0.00 C ATOM 11 O SER A 2 10.949 -22.585 -3.183 1.00 0.00 O ATOM 12 CB SER A 2 12.274 -24.495 -0.771 1.00 0.00 C ATOM 13 OG SER A 2 13.516 -24.747 -0.136 1.00 0.00 O ATOM 0 H SER A 2 12.128 -22.726 0.937 1.00 0.00 H new ATOM 0 HA SER A 2 12.998 -22.713 -1.731 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.458 -24.787 -0.110 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.191 -25.106 -1.670 1.00 0.00 H new ATOM 0 HG SER A 2 13.580 -25.698 0.091 1.00 0.00 H new ATOM 19 N SER A 3 9.721 -22.874 -1.319 1.00 0.00 N ATOM 20 CA SER A 3 8.444 -22.694 -2.001 1.00 0.00 C ATOM 21 C SER A 3 7.390 -22.147 -1.044 1.00 0.00 C ATOM 22 O SER A 3 7.106 -22.745 -0.007 1.00 0.00 O ATOM 23 CB SER A 3 7.969 -24.021 -2.597 1.00 0.00 C ATOM 24 OG SER A 3 7.516 -24.902 -1.583 1.00 0.00 O ATOM 0 H SER A 3 9.643 -23.053 -0.318 1.00 0.00 H new ATOM 0 HA SER A 3 8.588 -21.973 -2.806 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.164 -23.836 -3.309 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.784 -24.487 -3.151 1.00 0.00 H new ATOM 0 HG SER A 3 7.279 -24.387 -0.784 1.00 0.00 H new ATOM 30 N GLY A 4 6.812 -21.003 -1.400 1.00 0.00 N ATOM 31 CA GLY A 4 5.796 -20.393 -0.564 1.00 0.00 C ATOM 32 C GLY A 4 6.281 -19.122 0.105 1.00 0.00 C ATOM 33 O GLY A 4 7.417 -19.055 0.575 1.00 0.00 O ATOM 0 H GLY A 4 7.030 -20.488 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.918 -20.169 -1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.483 -21.105 0.200 1.00 0.00 H new ATOM 37 N SER A 5 5.420 -18.111 0.146 1.00 0.00 N ATOM 38 CA SER A 5 5.769 -16.833 0.757 1.00 0.00 C ATOM 39 C SER A 5 7.186 -16.418 0.375 1.00 0.00 C ATOM 40 O SER A 5 7.957 -15.955 1.215 1.00 0.00 O ATOM 41 CB SER A 5 5.645 -16.921 2.280 1.00 0.00 C ATOM 42 OG SER A 5 6.612 -17.804 2.820 1.00 0.00 O ATOM 0 H SER A 5 4.475 -18.151 -0.237 1.00 0.00 H new ATOM 0 HA SER A 5 5.075 -16.079 0.386 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.769 -15.930 2.716 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.645 -17.264 2.547 1.00 0.00 H new ATOM 0 HG SER A 5 7.166 -18.165 2.096 1.00 0.00 H new ATOM 48 N SER A 6 7.522 -16.588 -0.900 1.00 0.00 N ATOM 49 CA SER A 6 8.848 -16.234 -1.395 1.00 0.00 C ATOM 50 C SER A 6 8.964 -14.728 -1.610 1.00 0.00 C ATOM 51 O SER A 6 9.465 -14.273 -2.637 1.00 0.00 O ATOM 52 CB SER A 6 9.140 -16.971 -2.704 1.00 0.00 C ATOM 53 OG SER A 6 9.623 -18.280 -2.455 1.00 0.00 O ATOM 0 H SER A 6 6.895 -16.968 -1.609 1.00 0.00 H new ATOM 0 HA SER A 6 9.580 -16.534 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.233 -17.023 -3.306 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.875 -16.413 -3.283 1.00 0.00 H new ATOM 0 HG SER A 6 9.801 -18.731 -3.307 1.00 0.00 H new ATOM 59 N GLY A 7 8.496 -13.959 -0.631 1.00 0.00 N ATOM 60 CA GLY A 7 8.556 -12.513 -0.731 1.00 0.00 C ATOM 61 C GLY A 7 7.669 -11.971 -1.835 1.00 0.00 C ATOM 62 O GLY A 7 7.371 -12.672 -2.803 1.00 0.00 O ATOM 0 H GLY A 7 8.077 -14.312 0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.257 -12.073 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.586 -12.207 -0.913 1.00 0.00 H new ATOM 66 N CYS A 8 7.245 -10.720 -1.691 1.00 0.00 N ATOM 67 CA CYS A 8 6.386 -10.084 -2.682 1.00 0.00 C ATOM 68 C CYS A 8 7.078 -10.018 -4.040 1.00 0.00 C ATOM 69 O CYS A 8 8.196 -10.507 -4.203 1.00 0.00 O ATOM 70 CB CYS A 8 6.000 -8.676 -2.225 1.00 0.00 C ATOM 71 SG CYS A 8 7.337 -7.449 -2.387 1.00 0.00 S ATOM 0 H CYS A 8 7.483 -10.126 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 8 5.483 -10.686 -2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.141 -8.340 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.684 -8.718 -1.183 1.00 0.00 H new ATOM 76 N VAL A 9 6.406 -9.409 -5.012 1.00 0.00 N ATOM 77 CA VAL A 9 6.957 -9.277 -6.355 1.00 0.00 C ATOM 78 C VAL A 9 7.500 -7.873 -6.592 1.00 0.00 C ATOM 79 O VAL A 9 8.242 -7.633 -7.544 1.00 0.00 O ATOM 80 CB VAL A 9 5.899 -9.594 -7.429 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.406 -11.026 -7.287 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.740 -8.612 -7.341 1.00 0.00 C ATOM 0 H VAL A 9 5.479 -8.999 -4.894 1.00 0.00 H new ATOM 0 HA VAL A 9 7.772 -9.996 -6.434 1.00 0.00 H new ATOM 0 HB VAL A 9 6.361 -9.490 -8.411 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.659 -11.231 -8.054 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.244 -11.713 -7.404 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.960 -11.161 -6.301 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.002 -8.851 -8.107 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.277 -8.683 -6.357 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.109 -7.598 -7.496 1.00 0.00 H new ATOM 92 N LYS A 10 7.125 -6.945 -5.717 1.00 0.00 N ATOM 93 CA LYS A 10 7.575 -5.562 -5.828 1.00 0.00 C ATOM 94 C LYS A 10 9.021 -5.422 -5.364 1.00 0.00 C ATOM 95 O LYS A 10 9.937 -5.309 -6.179 1.00 0.00 O ATOM 96 CB LYS A 10 6.672 -4.643 -5.003 1.00 0.00 C ATOM 97 CG LYS A 10 7.104 -3.187 -5.025 1.00 0.00 C ATOM 98 CD LYS A 10 7.030 -2.604 -6.426 1.00 0.00 C ATOM 99 CE LYS A 10 7.203 -1.093 -6.412 1.00 0.00 C ATOM 100 NZ LYS A 10 8.550 -0.695 -5.915 1.00 0.00 N ATOM 0 H LYS A 10 6.511 -7.126 -4.923 1.00 0.00 H new ATOM 0 HA LYS A 10 7.519 -5.270 -6.877 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.652 -4.716 -5.380 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.657 -4.993 -3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.468 -2.608 -4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.124 -3.103 -4.649 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.803 -3.054 -7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.070 -2.857 -6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.056 -0.701 -7.418 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.436 -0.645 -5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.642 0.340 -5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.667 -1.018 -4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.283 -1.129 -6.512 1.00 0.00 H new ATOM 114 N CYS A 11 9.220 -5.432 -4.050 1.00 0.00 N ATOM 115 CA CYS A 11 10.555 -5.307 -3.477 1.00 0.00 C ATOM 116 C CYS A 11 11.226 -6.672 -3.358 1.00 0.00 C ATOM 117 O CYS A 11 12.438 -6.765 -3.172 1.00 0.00 O ATOM 118 CB CYS A 11 10.482 -4.640 -2.102 1.00 0.00 C ATOM 119 SG CYS A 11 9.778 -5.701 -0.798 1.00 0.00 S ATOM 0 H CYS A 11 8.473 -5.525 -3.362 1.00 0.00 H new ATOM 0 HA CYS A 11 11.153 -4.685 -4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.485 -4.334 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.882 -3.733 -2.181 1.00 0.00 H new ATOM 124 N ASN A 12 10.427 -7.729 -3.468 1.00 0.00 N ATOM 125 CA ASN A 12 10.943 -9.090 -3.372 1.00 0.00 C ATOM 126 C ASN A 12 11.435 -9.387 -1.959 1.00 0.00 C ATOM 127 O ASN A 12 12.575 -9.807 -1.762 1.00 0.00 O ATOM 128 CB ASN A 12 12.080 -9.298 -4.374 1.00 0.00 C ATOM 129 CG ASN A 12 12.322 -10.764 -4.678 1.00 0.00 C ATOM 130 OD1 ASN A 12 12.823 -11.509 -3.836 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.966 -11.184 -5.887 1.00 0.00 N ATOM 0 H ASN A 12 9.421 -7.669 -3.624 1.00 0.00 H new ATOM 0 HA ASN A 12 10.130 -9.777 -3.607 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.846 -8.772 -5.299 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.995 -8.856 -3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.105 -12.160 -6.149 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.554 -10.531 -6.553 1.00 0.00 H new ATOM 138 N LYS A 13 10.567 -9.166 -0.978 1.00 0.00 N ATOM 139 CA LYS A 13 10.910 -9.412 0.418 1.00 0.00 C ATOM 140 C LYS A 13 9.848 -10.270 1.097 1.00 0.00 C ATOM 141 O LYS A 13 8.650 -10.041 0.927 1.00 0.00 O ATOM 142 CB LYS A 13 11.066 -8.086 1.167 1.00 0.00 C ATOM 143 CG LYS A 13 12.268 -7.273 0.720 1.00 0.00 C ATOM 144 CD LYS A 13 13.538 -7.720 1.426 1.00 0.00 C ATOM 145 CE LYS A 13 13.621 -7.153 2.835 1.00 0.00 C ATOM 146 NZ LYS A 13 15.030 -7.029 3.301 1.00 0.00 N ATOM 0 H LYS A 13 9.620 -8.817 -1.124 1.00 0.00 H new ATOM 0 HA LYS A 13 11.857 -9.951 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.163 -7.491 1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.152 -8.289 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.395 -7.373 -0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.090 -6.217 0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.568 -8.809 1.468 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.407 -7.399 0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.142 -6.174 2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.068 -7.797 3.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.044 -6.639 4.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.480 -7.967 3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.552 -6.394 2.663 1.00 0.00 H new ATOM 160 N ALA A 14 10.294 -11.256 1.868 1.00 0.00 N ATOM 161 CA ALA A 14 9.381 -12.145 2.576 1.00 0.00 C ATOM 162 C ALA A 14 8.214 -11.369 3.177 1.00 0.00 C ATOM 163 O ALA A 14 8.380 -10.238 3.636 1.00 0.00 O ATOM 164 CB ALA A 14 10.124 -12.910 3.661 1.00 0.00 C ATOM 0 H ALA A 14 11.282 -11.459 2.018 1.00 0.00 H new ATOM 0 HA ALA A 14 8.977 -12.857 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.430 -13.570 4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.919 -13.503 3.209 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.557 -12.206 4.371 1.00 0.00 H new ATOM 170 N ILE A 15 7.036 -11.982 3.171 1.00 0.00 N ATOM 171 CA ILE A 15 5.842 -11.348 3.716 1.00 0.00 C ATOM 172 C ILE A 15 5.613 -11.762 5.166 1.00 0.00 C ATOM 173 O ILE A 15 5.780 -12.928 5.525 1.00 0.00 O ATOM 174 CB ILE A 15 4.590 -11.699 2.891 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.645 -11.013 1.524 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.330 -11.296 3.642 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.453 -11.320 0.645 1.00 0.00 C ATOM 0 H ILE A 15 6.882 -12.917 2.795 1.00 0.00 H new ATOM 0 HA ILE A 15 6.008 -10.272 3.669 1.00 0.00 H new ATOM 0 HB ILE A 15 4.566 -12.777 2.735 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.710 -9.935 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.555 -11.321 1.009 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.454 -11.551 3.046 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.288 -11.826 4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.344 -10.222 3.826 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.560 -10.800 -0.307 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.398 -12.394 0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.541 -10.987 1.140 1.00 0.00 H new ATOM 189 N THR A 16 5.228 -10.798 5.997 1.00 0.00 N ATOM 190 CA THR A 16 4.975 -11.062 7.408 1.00 0.00 C ATOM 191 C THR A 16 3.900 -12.128 7.584 1.00 0.00 C ATOM 192 O THR A 16 3.366 -12.652 6.607 1.00 0.00 O ATOM 193 CB THR A 16 4.541 -9.783 8.150 1.00 0.00 C ATOM 194 OG1 THR A 16 3.409 -9.199 7.496 1.00 0.00 O ATOM 195 CG2 THR A 16 5.679 -8.775 8.202 1.00 0.00 C ATOM 0 H THR A 16 5.085 -9.828 5.717 1.00 0.00 H new ATOM 0 HA THR A 16 5.911 -11.421 7.835 1.00 0.00 H new ATOM 0 HB THR A 16 4.271 -10.055 9.171 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.138 -8.388 7.974 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.349 -7.881 8.730 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.529 -9.213 8.725 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.976 -8.508 7.188 1.00 0.00 H new ATOM 203 N SER A 17 3.586 -12.443 8.837 1.00 0.00 N ATOM 204 CA SER A 17 2.575 -13.450 9.141 1.00 0.00 C ATOM 205 C SER A 17 1.173 -12.853 9.062 1.00 0.00 C ATOM 206 O SER A 17 0.304 -13.171 9.873 1.00 0.00 O ATOM 207 CB SER A 17 2.814 -14.038 10.533 1.00 0.00 C ATOM 208 OG SER A 17 4.119 -14.580 10.641 1.00 0.00 O ATOM 0 H SER A 17 4.016 -12.016 9.657 1.00 0.00 H new ATOM 0 HA SER A 17 2.654 -14.245 8.400 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.675 -13.263 11.287 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.076 -14.815 10.735 1.00 0.00 H new ATOM 0 HG SER A 17 4.247 -14.948 11.540 1.00 0.00 H new ATOM 214 N GLY A 18 0.961 -11.984 8.078 1.00 0.00 N ATOM 215 CA GLY A 18 -0.336 -11.356 7.910 1.00 0.00 C ATOM 216 C GLY A 18 -0.309 -10.232 6.894 1.00 0.00 C ATOM 217 O GLY A 18 -0.871 -9.162 7.125 1.00 0.00 O ATOM 0 H GLY A 18 1.664 -11.704 7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.062 -12.107 7.597 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.674 -10.966 8.870 1.00 0.00 H new ATOM 221 N GLY A 19 0.348 -10.474 5.763 1.00 0.00 N ATOM 222 CA GLY A 19 0.436 -9.463 4.725 1.00 0.00 C ATOM 223 C GLY A 19 -0.799 -9.426 3.847 1.00 0.00 C ATOM 224 O GLY A 19 -1.910 -9.674 4.316 1.00 0.00 O ATOM 0 H GLY A 19 0.821 -11.352 5.547 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.580 -8.486 5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.312 -9.657 4.106 1.00 0.00 H new ATOM 228 N ILE A 20 -0.605 -9.114 2.570 1.00 0.00 N ATOM 229 CA ILE A 20 -1.713 -9.044 1.624 1.00 0.00 C ATOM 230 C ILE A 20 -1.362 -9.743 0.315 1.00 0.00 C ATOM 231 O ILE A 20 -0.200 -9.784 -0.089 1.00 0.00 O ATOM 232 CB ILE A 20 -2.106 -7.585 1.325 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.936 -6.840 0.681 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.550 -6.884 2.600 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.358 -5.631 -0.124 1.00 0.00 C ATOM 0 H ILE A 20 0.308 -8.906 2.166 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.558 -9.551 2.089 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.941 -7.586 0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.244 -6.523 1.461 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.392 -7.526 0.032 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.824 -5.854 2.372 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.411 -7.404 3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.734 -6.891 3.322 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.477 -5.153 -0.551 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.026 -5.943 -0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.876 -4.925 0.525 1.00 0.00 H new ATOM 247 N THR A 21 -2.377 -10.292 -0.346 1.00 0.00 N ATOM 248 CA THR A 21 -2.177 -10.989 -1.610 1.00 0.00 C ATOM 249 C THR A 21 -3.082 -10.424 -2.699 1.00 0.00 C ATOM 250 O THR A 21 -4.280 -10.233 -2.487 1.00 0.00 O ATOM 251 CB THR A 21 -2.447 -12.499 -1.467 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.678 -13.034 -0.384 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.100 -13.234 -2.753 1.00 0.00 C ATOM 0 H THR A 21 -3.345 -10.267 -0.027 1.00 0.00 H new ATOM 0 HA THR A 21 -1.135 -10.838 -1.893 1.00 0.00 H new ATOM 0 HB THR A 21 -3.508 -12.638 -1.262 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.857 -13.994 -0.299 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.299 -14.299 -2.629 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.707 -12.845 -3.570 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.045 -13.086 -2.983 1.00 0.00 H new ATOM 261 N TYR A 22 -2.503 -10.158 -3.864 1.00 0.00 N ATOM 262 CA TYR A 22 -3.258 -9.613 -4.986 1.00 0.00 C ATOM 263 C TYR A 22 -3.105 -10.492 -6.224 1.00 0.00 C ATOM 264 O TYR A 22 -1.993 -10.849 -6.611 1.00 0.00 O ATOM 265 CB TYR A 22 -2.792 -8.189 -5.297 1.00 0.00 C ATOM 266 CG TYR A 22 -2.989 -7.790 -6.742 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.212 -7.981 -7.375 1.00 0.00 C ATOM 268 CD2 TYR A 22 -1.954 -7.223 -7.474 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.396 -7.618 -8.695 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.130 -6.856 -8.794 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.353 -7.055 -9.400 1.00 0.00 C ATOM 272 OH TYR A 22 -3.532 -6.692 -10.716 1.00 0.00 O ATOM 0 H TYR A 22 -1.513 -10.311 -4.056 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.311 -9.591 -4.706 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.334 -7.491 -4.659 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.736 -8.098 -5.044 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.032 -8.420 -6.826 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.995 -7.066 -7.003 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.352 -7.774 -9.173 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.315 -6.416 -9.349 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.700 -6.310 -11.066 1.00 0.00 H new ATOM 282 N GLN A 23 -4.232 -10.835 -6.840 1.00 0.00 N ATOM 283 CA GLN A 23 -4.224 -11.672 -8.034 1.00 0.00 C ATOM 284 C GLN A 23 -3.424 -12.948 -7.799 1.00 0.00 C ATOM 285 O GLN A 23 -2.683 -13.398 -8.673 1.00 0.00 O ATOM 286 CB GLN A 23 -3.640 -10.901 -9.219 1.00 0.00 C ATOM 287 CG GLN A 23 -4.240 -11.298 -10.558 1.00 0.00 C ATOM 288 CD GLN A 23 -5.720 -10.983 -10.651 1.00 0.00 C ATOM 289 OE1 GLN A 23 -6.113 -9.825 -10.796 1.00 0.00 O ATOM 290 NE2 GLN A 23 -6.552 -12.015 -10.568 1.00 0.00 N ATOM 0 H GLN A 23 -5.161 -10.547 -6.532 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.254 -11.947 -8.261 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.798 -9.834 -9.061 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.562 -11.062 -9.251 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.711 -10.779 -11.357 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.089 -12.366 -10.717 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.184 -12.959 -10.448 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.559 -11.864 -10.624 1.00 0.00 H new ATOM 299 N ASP A 24 -3.579 -13.528 -6.614 1.00 0.00 N ATOM 300 CA ASP A 24 -2.871 -14.754 -6.263 1.00 0.00 C ATOM 301 C ASP A 24 -1.364 -14.520 -6.226 1.00 0.00 C ATOM 302 O ASP A 24 -0.580 -15.425 -6.507 1.00 0.00 O ATOM 303 CB ASP A 24 -3.203 -15.863 -7.263 1.00 0.00 C ATOM 304 CG ASP A 24 -4.694 -16.116 -7.372 1.00 0.00 C ATOM 305 OD1 ASP A 24 -5.387 -15.308 -8.025 1.00 0.00 O ATOM 306 OD2 ASP A 24 -5.168 -17.123 -6.804 1.00 0.00 O ATOM 0 H ASP A 24 -4.189 -13.169 -5.880 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.197 -15.061 -5.269 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.810 -15.594 -8.244 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.702 -16.783 -6.961 1.00 0.00 H new ATOM 311 N GLN A 25 -0.968 -13.299 -5.879 1.00 0.00 N ATOM 312 CA GLN A 25 0.445 -12.947 -5.808 1.00 0.00 C ATOM 313 C GLN A 25 0.765 -12.249 -4.490 1.00 0.00 C ATOM 314 O GLN A 25 -0.027 -11.466 -3.965 1.00 0.00 O ATOM 315 CB GLN A 25 0.827 -12.045 -6.983 1.00 0.00 C ATOM 316 CG GLN A 25 0.878 -12.772 -8.316 1.00 0.00 C ATOM 317 CD GLN A 25 1.109 -11.834 -9.484 1.00 0.00 C ATOM 318 OE1 GLN A 25 0.207 -11.589 -10.286 1.00 0.00 O ATOM 319 NE2 GLN A 25 2.322 -11.303 -9.587 1.00 0.00 N ATOM 0 H GLN A 25 -1.605 -12.538 -5.643 1.00 0.00 H new ATOM 0 HA GLN A 25 1.027 -13.867 -5.862 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.109 -11.228 -7.051 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.801 -11.598 -6.785 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.674 -13.516 -8.289 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.057 -13.311 -8.467 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.040 -11.534 -8.900 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.536 -10.665 -10.353 1.00 0.00 H new ATOM 328 N PRO A 26 1.955 -12.537 -3.941 1.00 0.00 N ATOM 329 CA PRO A 26 2.408 -11.947 -2.678 1.00 0.00 C ATOM 330 C PRO A 26 2.720 -10.461 -2.811 1.00 0.00 C ATOM 331 O PRO A 26 3.575 -10.065 -3.604 1.00 0.00 O ATOM 332 CB PRO A 26 3.681 -12.734 -2.356 1.00 0.00 C ATOM 333 CG PRO A 26 4.175 -13.213 -3.677 1.00 0.00 C ATOM 334 CD PRO A 26 2.949 -13.461 -4.512 1.00 0.00 C ATOM 0 HA PRO A 26 1.644 -12.008 -1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.421 -12.105 -1.861 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.472 -13.568 -1.686 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.822 -12.471 -4.144 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.763 -14.124 -3.567 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.132 -13.253 -5.566 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.620 -14.498 -4.444 1.00 0.00 H new ATOM 342 N TRP A 27 2.022 -9.643 -2.032 1.00 0.00 N ATOM 343 CA TRP A 27 2.226 -8.199 -2.063 1.00 0.00 C ATOM 344 C TRP A 27 2.311 -7.630 -0.651 1.00 0.00 C ATOM 345 O TRP A 27 1.915 -8.282 0.316 1.00 0.00 O ATOM 346 CB TRP A 27 1.092 -7.520 -2.832 1.00 0.00 C ATOM 347 CG TRP A 27 1.272 -7.565 -4.319 1.00 0.00 C ATOM 348 CD1 TRP A 27 0.849 -8.549 -5.166 1.00 0.00 C ATOM 349 CD2 TRP A 27 1.924 -6.585 -5.134 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.199 -8.240 -6.459 1.00 0.00 N ATOM 351 CE2 TRP A 27 1.859 -7.039 -6.465 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.555 -5.366 -4.868 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.401 -6.318 -7.525 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.093 -4.652 -5.921 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.013 -5.128 -7.237 1.00 0.00 C ATOM 0 H TRP A 27 1.310 -9.954 -1.371 1.00 0.00 H new ATOM 0 HA TRP A 27 3.170 -8.002 -2.571 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.148 -8.000 -2.573 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.018 -6.480 -2.513 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.317 -9.439 -4.864 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.000 -8.811 -7.280 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.621 -4.990 -3.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.341 -6.685 -8.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.584 -3.710 -5.727 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.442 -4.545 -8.039 1.00 0.00 H new ATOM 366 N HIS A 28 2.830 -6.412 -0.538 1.00 0.00 N ATOM 367 CA HIS A 28 2.966 -5.755 0.757 1.00 0.00 C ATOM 368 C HIS A 28 2.058 -4.532 0.844 1.00 0.00 C ATOM 369 O HIS A 28 1.695 -3.943 -0.173 1.00 0.00 O ATOM 370 CB HIS A 28 4.419 -5.345 0.995 1.00 0.00 C ATOM 371 CG HIS A 28 5.362 -6.505 1.087 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.694 -6.368 1.414 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.158 -7.829 0.893 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.269 -7.558 1.416 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.358 -8.461 1.104 1.00 0.00 N ATOM 0 H HIS A 28 3.164 -5.860 -1.328 1.00 0.00 H new ATOM 0 HA HIS A 28 2.666 -6.463 1.529 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.740 -4.690 0.185 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.478 -4.766 1.916 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.163 -5.486 1.622 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.225 -8.300 0.623 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.307 -7.758 1.636 1.00 0.00 H new ATOM 383 N ALA A 29 1.696 -4.155 2.066 1.00 0.00 N ATOM 384 CA ALA A 29 0.832 -3.002 2.286 1.00 0.00 C ATOM 385 C ALA A 29 1.504 -1.716 1.815 1.00 0.00 C ATOM 386 O ALA A 29 0.832 -0.737 1.488 1.00 0.00 O ATOM 387 CB ALA A 29 0.457 -2.896 3.756 1.00 0.00 C ATOM 0 H ALA A 29 1.988 -4.632 2.919 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.077 -3.142 1.701 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.188 -2.030 3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.070 -3.799 4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.361 -2.782 4.355 1.00 0.00 H new ATOM 393 N ASP A 30 2.832 -1.725 1.784 1.00 0.00 N ATOM 394 CA ASP A 30 3.595 -0.559 1.353 1.00 0.00 C ATOM 395 C ASP A 30 3.987 -0.680 -0.117 1.00 0.00 C ATOM 396 O ASP A 30 4.190 0.324 -0.800 1.00 0.00 O ATOM 397 CB ASP A 30 4.846 -0.394 2.216 1.00 0.00 C ATOM 398 CG ASP A 30 5.600 -1.697 2.397 1.00 0.00 C ATOM 399 OD1 ASP A 30 5.848 -2.385 1.385 1.00 0.00 O ATOM 400 OD2 ASP A 30 5.942 -2.030 3.552 1.00 0.00 O ATOM 0 H ASP A 30 3.403 -2.527 2.052 1.00 0.00 H new ATOM 0 HA ASP A 30 2.964 0.322 1.471 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.505 0.343 1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.561 -0.004 3.193 1.00 0.00 H new ATOM 405 N CYS A 31 4.092 -1.914 -0.596 1.00 0.00 N ATOM 406 CA CYS A 31 4.462 -2.167 -1.984 1.00 0.00 C ATOM 407 C CYS A 31 3.237 -2.110 -2.892 1.00 0.00 C ATOM 408 O CYS A 31 3.355 -1.902 -4.100 1.00 0.00 O ATOM 409 CB CYS A 31 5.142 -3.531 -2.112 1.00 0.00 C ATOM 410 SG CYS A 31 6.710 -3.670 -1.195 1.00 0.00 S ATOM 0 H CYS A 31 3.926 -2.755 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 31 5.160 -1.390 -2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.457 -4.301 -1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.331 -3.733 -3.166 1.00 0.00 H new ATOM 415 N PHE A 32 2.061 -2.296 -2.302 1.00 0.00 N ATOM 416 CA PHE A 32 0.813 -2.267 -3.057 1.00 0.00 C ATOM 417 C PHE A 32 0.305 -0.837 -3.212 1.00 0.00 C ATOM 418 O PHE A 32 -0.901 -0.595 -3.251 1.00 0.00 O ATOM 419 CB PHE A 32 -0.247 -3.125 -2.364 1.00 0.00 C ATOM 420 CG PHE A 32 -1.478 -3.345 -3.197 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.411 -4.063 -4.380 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.702 -2.833 -2.796 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.542 -4.267 -5.148 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.836 -3.034 -3.560 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.756 -3.751 -4.738 1.00 0.00 C ATOM 0 H PHE A 32 1.946 -2.468 -1.303 1.00 0.00 H new ATOM 0 HA PHE A 32 1.008 -2.674 -4.049 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.188 -4.092 -2.111 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.533 -2.648 -1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.464 -4.468 -4.706 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.770 -2.271 -1.876 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.477 -4.829 -6.068 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.784 -2.631 -3.236 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.641 -3.908 -5.337 1.00 0.00 H new ATOM 435 N VAL A 33 1.235 0.109 -3.300 1.00 0.00 N ATOM 436 CA VAL A 33 0.883 1.516 -3.451 1.00 0.00 C ATOM 437 C VAL A 33 1.084 1.981 -4.889 1.00 0.00 C ATOM 438 O VAL A 33 1.658 1.265 -5.711 1.00 0.00 O ATOM 439 CB VAL A 33 1.717 2.408 -2.513 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.618 1.913 -1.078 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.167 2.452 -2.971 1.00 0.00 C ATOM 0 H VAL A 33 2.238 -0.074 -3.269 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.170 1.609 -3.186 1.00 0.00 H new ATOM 0 HB VAL A 33 1.316 3.421 -2.551 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.214 2.555 -0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.577 1.937 -0.756 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.992 0.891 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.742 3.087 -2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.582 1.444 -2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.217 2.857 -3.982 1.00 0.00 H new ATOM 451 N CYS A 34 0.609 3.186 -5.187 1.00 0.00 N ATOM 452 CA CYS A 34 0.736 3.749 -6.526 1.00 0.00 C ATOM 453 C CYS A 34 2.161 4.234 -6.779 1.00 0.00 C ATOM 454 O CYS A 34 2.924 4.468 -5.842 1.00 0.00 O ATOM 455 CB CYS A 34 -0.248 4.905 -6.711 1.00 0.00 C ATOM 456 SG CYS A 34 0.251 6.447 -5.879 1.00 0.00 S ATOM 0 H CYS A 34 0.132 3.792 -4.519 1.00 0.00 H new ATOM 0 HA CYS A 34 0.504 2.965 -7.247 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.365 5.101 -7.777 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.224 4.601 -6.334 1.00 0.00 H new ATOM 461 N VAL A 35 2.512 4.382 -8.052 1.00 0.00 N ATOM 462 CA VAL A 35 3.844 4.840 -8.430 1.00 0.00 C ATOM 463 C VAL A 35 3.864 6.348 -8.653 1.00 0.00 C ATOM 464 O VAL A 35 4.560 6.847 -9.538 1.00 0.00 O ATOM 465 CB VAL A 35 4.339 4.136 -9.707 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.469 2.638 -9.476 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.402 4.424 -10.871 1.00 0.00 C ATOM 0 H VAL A 35 1.892 4.191 -8.840 1.00 0.00 H new ATOM 0 HA VAL A 35 4.511 4.589 -7.605 1.00 0.00 H new ATOM 0 HB VAL A 35 5.325 4.528 -9.957 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.820 2.158 -10.390 1.00 0.00 H new ATOM 0 HG12 VAL A 35 5.182 2.454 -8.673 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.498 2.227 -9.200 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.767 3.919 -11.765 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.402 4.061 -10.632 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.365 5.498 -11.051 1.00 0.00 H new ATOM 477 N THR A 36 3.095 7.071 -7.845 1.00 0.00 N ATOM 478 CA THR A 36 3.023 8.522 -7.954 1.00 0.00 C ATOM 479 C THR A 36 3.174 9.185 -6.590 1.00 0.00 C ATOM 480 O THR A 36 4.223 9.746 -6.273 1.00 0.00 O ATOM 481 CB THR A 36 1.692 8.973 -8.586 1.00 0.00 C ATOM 482 OG1 THR A 36 1.493 8.304 -9.837 1.00 0.00 O ATOM 483 CG2 THR A 36 1.679 10.478 -8.803 1.00 0.00 C ATOM 0 H THR A 36 2.513 6.674 -7.107 1.00 0.00 H new ATOM 0 HA THR A 36 3.846 8.831 -8.598 1.00 0.00 H new ATOM 0 HB THR A 36 0.884 8.713 -7.902 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.614 7.872 -9.840 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.730 10.773 -9.250 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.802 10.985 -7.846 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.496 10.757 -9.469 1.00 0.00 H new ATOM 491 N CYS A 37 2.120 9.115 -5.783 1.00 0.00 N ATOM 492 CA CYS A 37 2.134 9.707 -4.451 1.00 0.00 C ATOM 493 C CYS A 37 2.303 8.634 -3.380 1.00 0.00 C ATOM 494 O CYS A 37 2.356 8.935 -2.188 1.00 0.00 O ATOM 495 CB CYS A 37 0.844 10.491 -4.205 1.00 0.00 C ATOM 496 SG CYS A 37 -0.618 9.443 -3.912 1.00 0.00 S ATOM 0 H CYS A 37 1.244 8.653 -6.029 1.00 0.00 H new ATOM 0 HA CYS A 37 2.982 10.389 -4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.987 11.145 -3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.652 11.133 -5.065 1.00 0.00 H new ATOM 501 N SER A 38 2.388 7.380 -3.815 1.00 0.00 N ATOM 502 CA SER A 38 2.547 6.261 -2.893 1.00 0.00 C ATOM 503 C SER A 38 1.366 6.177 -1.932 1.00 0.00 C ATOM 504 O SER A 38 1.541 6.174 -0.713 1.00 0.00 O ATOM 505 CB SER A 38 3.851 6.403 -2.106 1.00 0.00 C ATOM 506 OG SER A 38 4.968 6.037 -2.899 1.00 0.00 O ATOM 0 H SER A 38 2.349 7.114 -4.799 1.00 0.00 H new ATOM 0 HA SER A 38 2.582 5.342 -3.478 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.964 7.432 -1.766 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.812 5.776 -1.215 1.00 0.00 H new ATOM 0 HG SER A 38 5.789 6.138 -2.374 1.00 0.00 H new ATOM 512 N LYS A 39 0.162 6.109 -2.488 1.00 0.00 N ATOM 513 CA LYS A 39 -1.051 6.023 -1.682 1.00 0.00 C ATOM 514 C LYS A 39 -1.431 4.568 -1.426 1.00 0.00 C ATOM 515 O LYS A 39 -1.504 3.762 -2.353 1.00 0.00 O ATOM 516 CB LYS A 39 -2.204 6.748 -2.380 1.00 0.00 C ATOM 517 CG LYS A 39 -3.542 6.573 -1.683 1.00 0.00 C ATOM 518 CD LYS A 39 -3.856 7.751 -0.776 1.00 0.00 C ATOM 519 CE LYS A 39 -3.077 7.673 0.528 1.00 0.00 C ATOM 520 NZ LYS A 39 -1.785 8.408 0.447 1.00 0.00 N ATOM 0 H LYS A 39 -0.001 6.112 -3.495 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.856 6.503 -0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.971 7.811 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.286 6.382 -3.403 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.330 6.466 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.531 5.654 -1.097 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.615 8.682 -1.290 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.925 7.772 -0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.680 8.086 1.336 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.886 6.629 0.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.029 7.827 0.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.561 8.608 -0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.861 9.303 0.972 1.00 0.00 H new ATOM 534 N LYS A 40 -1.676 4.240 -0.162 1.00 0.00 N ATOM 535 CA LYS A 40 -2.052 2.883 0.218 1.00 0.00 C ATOM 536 C LYS A 40 -3.283 2.423 -0.557 1.00 0.00 C ATOM 537 O LYS A 40 -4.417 2.676 -0.148 1.00 0.00 O ATOM 538 CB LYS A 40 -2.327 2.810 1.722 1.00 0.00 C ATOM 539 CG LYS A 40 -1.085 2.998 2.576 1.00 0.00 C ATOM 540 CD LYS A 40 -0.245 1.732 2.626 1.00 0.00 C ATOM 541 CE LYS A 40 0.545 1.638 3.922 1.00 0.00 C ATOM 542 NZ LYS A 40 1.787 0.834 3.757 1.00 0.00 N ATOM 0 H LYS A 40 -1.621 4.896 0.617 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.221 2.221 -0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.059 3.573 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.775 1.844 1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.487 3.817 2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.377 3.282 3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.892 0.860 2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.441 1.715 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.804 2.640 4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.078 1.189 4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.956 0.275 4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.681 0.194 2.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.593 1.470 3.594 1.00 0.00 H new ATOM 556 N LEU A 41 -3.053 1.746 -1.676 1.00 0.00 N ATOM 557 CA LEU A 41 -4.143 1.249 -2.508 1.00 0.00 C ATOM 558 C LEU A 41 -4.890 0.117 -1.808 1.00 0.00 C ATOM 559 O LEU A 41 -6.106 -0.012 -1.940 1.00 0.00 O ATOM 560 CB LEU A 41 -3.604 0.763 -3.854 1.00 0.00 C ATOM 561 CG LEU A 41 -2.764 1.769 -4.643 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.199 1.124 -5.899 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.593 2.994 -4.997 1.00 0.00 C ATOM 0 H LEU A 41 -2.121 1.528 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.840 2.070 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.000 -0.128 -3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.448 0.460 -4.473 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.931 2.088 -4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.604 1.855 -6.447 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.570 0.278 -5.622 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.018 0.776 -6.529 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.979 3.699 -5.558 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.447 2.693 -5.604 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.948 3.470 -4.083 1.00 0.00 H new ATOM 575 N ALA A 42 -4.152 -0.699 -1.062 1.00 0.00 N ATOM 576 CA ALA A 42 -4.744 -1.816 -0.338 1.00 0.00 C ATOM 577 C ALA A 42 -6.003 -1.383 0.405 1.00 0.00 C ATOM 578 O ALA A 42 -5.939 -0.600 1.351 1.00 0.00 O ATOM 579 CB ALA A 42 -3.735 -2.411 0.632 1.00 0.00 C ATOM 0 H ALA A 42 -3.143 -0.607 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.026 -2.578 -1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.191 -3.245 1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.865 -2.766 0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.424 -1.649 1.347 1.00 0.00 H new ATOM 585 N GLY A 43 -7.149 -1.899 -0.030 1.00 0.00 N ATOM 586 CA GLY A 43 -8.407 -1.553 0.605 1.00 0.00 C ATOM 587 C GLY A 43 -9.044 -0.319 -0.003 1.00 0.00 C ATOM 588 O GLY A 43 -10.268 -0.211 -0.063 1.00 0.00 O ATOM 0 H GLY A 43 -7.228 -2.550 -0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.096 -2.393 0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.239 -1.385 1.669 1.00 0.00 H new ATOM 592 N GLN A 44 -8.211 0.613 -0.454 1.00 0.00 N ATOM 593 CA GLN A 44 -8.701 1.847 -1.058 1.00 0.00 C ATOM 594 C GLN A 44 -8.941 1.663 -2.553 1.00 0.00 C ATOM 595 O GLN A 44 -8.230 0.908 -3.218 1.00 0.00 O ATOM 596 CB GLN A 44 -7.705 2.984 -0.826 1.00 0.00 C ATOM 597 CG GLN A 44 -7.995 4.226 -1.654 1.00 0.00 C ATOM 598 CD GLN A 44 -9.010 5.141 -0.997 1.00 0.00 C ATOM 599 OE1 GLN A 44 -8.916 5.438 0.194 1.00 0.00 O ATOM 600 NE2 GLN A 44 -9.988 5.594 -1.773 1.00 0.00 N ATOM 0 H GLN A 44 -7.195 0.538 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.649 2.102 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.712 3.252 0.230 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.701 2.629 -1.058 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.067 4.775 -1.816 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.363 3.926 -2.635 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -10.027 5.322 -2.755 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.700 6.214 -1.387 1.00 0.00 H new ATOM 609 N ARG A 45 -9.947 2.356 -3.076 1.00 0.00 N ATOM 610 CA ARG A 45 -10.281 2.268 -4.492 1.00 0.00 C ATOM 611 C ARG A 45 -9.076 2.623 -5.359 1.00 0.00 C ATOM 612 O ARG A 45 -8.589 3.753 -5.330 1.00 0.00 O ATOM 613 CB ARG A 45 -11.451 3.198 -4.821 1.00 0.00 C ATOM 614 CG ARG A 45 -12.770 2.756 -4.210 1.00 0.00 C ATOM 615 CD ARG A 45 -13.902 3.699 -4.586 1.00 0.00 C ATOM 616 NE ARG A 45 -15.171 3.300 -3.983 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.540 3.643 -2.754 1.00 0.00 C ATOM 618 NH1 ARG A 45 -14.742 4.388 -2.002 1.00 0.00 N ATOM 619 NH2 ARG A 45 -16.711 3.241 -2.276 1.00 0.00 N ATOM 0 H ARG A 45 -10.545 2.985 -2.540 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.571 1.240 -4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.216 4.202 -4.469 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.564 3.258 -5.904 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -13.008 1.747 -4.547 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.674 2.715 -3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.652 4.711 -4.267 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -14.008 3.724 -5.671 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.808 2.727 -4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -13.842 4.699 -2.367 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.028 4.650 -1.059 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -17.328 2.669 -2.852 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -16.994 3.504 -1.332 1.00 0.00 H new ATOM 633 N PHE A 46 -8.600 1.649 -6.128 1.00 0.00 N ATOM 634 CA PHE A 46 -7.451 1.858 -7.001 1.00 0.00 C ATOM 635 C PHE A 46 -7.732 1.331 -8.405 1.00 0.00 C ATOM 636 O PHE A 46 -8.625 0.507 -8.605 1.00 0.00 O ATOM 637 CB PHE A 46 -6.213 1.169 -6.424 1.00 0.00 C ATOM 638 CG PHE A 46 -6.235 -0.326 -6.572 1.00 0.00 C ATOM 639 CD1 PHE A 46 -5.814 -0.925 -7.748 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.676 -1.131 -5.534 1.00 0.00 C ATOM 641 CE1 PHE A 46 -5.835 -2.300 -7.887 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.699 -2.507 -5.667 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.276 -3.092 -6.845 1.00 0.00 C ATOM 0 H PHE A 46 -8.992 0.708 -6.164 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.265 2.930 -7.065 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.325 1.562 -6.919 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.127 1.420 -5.367 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.466 -0.311 -8.565 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.006 -0.678 -4.610 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.507 -2.755 -8.810 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.047 -3.124 -4.851 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.290 -4.167 -6.951 1.00 0.00 H new ATOM 653 N THR A 47 -6.964 1.813 -9.377 1.00 0.00 N ATOM 654 CA THR A 47 -7.130 1.393 -10.763 1.00 0.00 C ATOM 655 C THR A 47 -5.826 0.846 -11.332 1.00 0.00 C ATOM 656 O THR A 47 -4.799 1.523 -11.318 1.00 0.00 O ATOM 657 CB THR A 47 -7.615 2.557 -11.648 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.838 3.091 -11.129 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.825 2.095 -13.082 1.00 0.00 C ATOM 0 H THR A 47 -6.220 2.495 -9.230 1.00 0.00 H new ATOM 0 HA THR A 47 -7.883 0.605 -10.766 1.00 0.00 H new ATOM 0 HB THR A 47 -6.849 3.333 -11.641 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.138 3.831 -11.696 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.167 2.934 -13.688 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.885 1.717 -13.484 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.573 1.303 -13.103 1.00 0.00 H new ATOM 667 N ALA A 48 -5.875 -0.385 -11.832 1.00 0.00 N ATOM 668 CA ALA A 48 -4.698 -1.022 -12.408 1.00 0.00 C ATOM 669 C ALA A 48 -4.566 -0.693 -13.891 1.00 0.00 C ATOM 670 O ALA A 48 -5.353 -1.161 -14.714 1.00 0.00 O ATOM 671 CB ALA A 48 -4.760 -2.529 -12.204 1.00 0.00 C ATOM 0 H ALA A 48 -6.717 -0.960 -11.849 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.818 -0.633 -11.896 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.874 -2.992 -12.639 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.798 -2.751 -11.137 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.652 -2.925 -12.689 1.00 0.00 H new ATOM 677 N VAL A 49 -3.566 0.117 -14.226 1.00 0.00 N ATOM 678 CA VAL A 49 -3.331 0.509 -15.611 1.00 0.00 C ATOM 679 C VAL A 49 -2.276 -0.379 -16.262 1.00 0.00 C ATOM 680 O VAL A 49 -1.261 -0.705 -15.647 1.00 0.00 O ATOM 681 CB VAL A 49 -2.881 1.979 -15.709 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.702 2.386 -17.164 1.00 0.00 C ATOM 683 CG2 VAL A 49 -3.880 2.889 -15.011 1.00 0.00 C ATOM 0 H VAL A 49 -2.906 0.514 -13.557 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.277 0.390 -16.139 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.919 2.081 -15.207 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.384 3.427 -17.214 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.946 1.753 -17.629 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.648 2.270 -17.693 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.547 3.924 -15.090 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.857 2.786 -15.482 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -3.953 2.611 -13.960 1.00 0.00 H new ATOM 693 N GLU A 50 -2.524 -0.766 -17.509 1.00 0.00 N ATOM 694 CA GLU A 50 -1.595 -1.617 -18.243 1.00 0.00 C ATOM 695 C GLU A 50 -0.151 -1.299 -17.865 1.00 0.00 C ATOM 696 O GLU A 50 0.702 -2.185 -17.830 1.00 0.00 O ATOM 697 CB GLU A 50 -1.790 -1.441 -19.751 1.00 0.00 C ATOM 698 CG GLU A 50 -1.512 -0.029 -20.239 1.00 0.00 C ATOM 699 CD GLU A 50 -1.367 0.048 -21.747 1.00 0.00 C ATOM 700 OE1 GLU A 50 -1.973 -0.792 -22.445 1.00 0.00 O ATOM 701 OE2 GLU A 50 -0.646 0.947 -22.228 1.00 0.00 O ATOM 0 H GLU A 50 -3.360 -0.504 -18.032 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.802 -2.653 -17.976 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.134 -2.134 -20.277 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.813 -1.711 -20.011 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.322 0.627 -19.921 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.600 0.341 -19.770 1.00 0.00 H new ATOM 708 N ASP A 51 0.114 -0.028 -17.584 1.00 0.00 N ATOM 709 CA ASP A 51 1.453 0.409 -17.208 1.00 0.00 C ATOM 710 C ASP A 51 1.738 0.089 -15.744 1.00 0.00 C ATOM 711 O ASP A 51 2.500 -0.828 -15.437 1.00 0.00 O ATOM 712 CB ASP A 51 1.612 1.910 -17.455 1.00 0.00 C ATOM 713 CG ASP A 51 1.590 2.260 -18.930 1.00 0.00 C ATOM 714 OD1 ASP A 51 2.449 1.742 -19.674 1.00 0.00 O ATOM 715 OD2 ASP A 51 0.716 3.051 -19.340 1.00 0.00 O ATOM 0 H ASP A 51 -0.581 0.718 -17.610 1.00 0.00 H new ATOM 0 HA ASP A 51 2.171 -0.131 -17.826 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.811 2.446 -16.946 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.551 2.250 -17.018 1.00 0.00 H new ATOM 720 N GLN A 52 1.123 0.851 -14.846 1.00 0.00 N ATOM 721 CA GLN A 52 1.312 0.649 -13.414 1.00 0.00 C ATOM 722 C GLN A 52 0.015 0.900 -12.653 1.00 0.00 C ATOM 723 O GLN A 52 -1.029 1.158 -13.253 1.00 0.00 O ATOM 724 CB GLN A 52 2.413 1.571 -12.889 1.00 0.00 C ATOM 725 CG GLN A 52 3.697 1.510 -13.701 1.00 0.00 C ATOM 726 CD GLN A 52 4.547 0.302 -13.357 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.456 -0.741 -14.005 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.382 0.438 -12.333 1.00 0.00 N ATOM 0 H GLN A 52 0.489 1.614 -15.084 1.00 0.00 H new ATOM 0 HA GLN A 52 1.610 -0.387 -13.255 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.045 2.597 -12.884 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.634 1.307 -11.855 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.451 1.486 -14.763 1.00 0.00 H new ATOM 0 HG3 GLN A 52 4.275 2.418 -13.528 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.425 1.321 -11.824 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.980 -0.340 -12.056 1.00 0.00 H new ATOM 737 N TYR A 53 0.088 0.824 -11.329 1.00 0.00 N ATOM 738 CA TYR A 53 -1.081 1.041 -10.485 1.00 0.00 C ATOM 739 C TYR A 53 -1.142 2.486 -9.999 1.00 0.00 C ATOM 740 O TYR A 53 -0.183 3.000 -9.423 1.00 0.00 O ATOM 741 CB TYR A 53 -1.055 0.089 -9.287 1.00 0.00 C ATOM 742 CG TYR A 53 -0.731 -1.341 -9.657 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.643 -2.122 -10.355 1.00 0.00 C ATOM 744 CD2 TYR A 53 0.487 -1.910 -9.308 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.351 -3.429 -10.695 1.00 0.00 C ATOM 746 CE2 TYR A 53 0.788 -3.216 -9.644 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.134 -3.971 -10.337 1.00 0.00 C ATOM 748 OH TYR A 53 0.161 -5.273 -10.673 1.00 0.00 O ATOM 0 H TYR A 53 0.945 0.614 -10.817 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.971 0.840 -11.082 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.318 0.445 -8.567 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.025 0.116 -8.791 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.597 -1.701 -10.637 1.00 0.00 H new ATOM 0 HD2 TYR A 53 1.211 -1.321 -8.765 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.071 -4.023 -11.238 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.740 -3.643 -9.365 1.00 0.00 H new ATOM 0 HH TYR A 53 1.057 -5.500 -10.348 1.00 0.00 H new ATOM 758 N TYR A 54 -2.276 3.135 -10.235 1.00 0.00 N ATOM 759 CA TYR A 54 -2.464 4.521 -9.824 1.00 0.00 C ATOM 760 C TYR A 54 -3.685 4.661 -8.921 1.00 0.00 C ATOM 761 O TYR A 54 -4.798 4.293 -9.299 1.00 0.00 O ATOM 762 CB TYR A 54 -2.616 5.422 -11.051 1.00 0.00 C ATOM 763 CG TYR A 54 -1.360 5.526 -11.886 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.013 4.521 -12.780 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.521 6.628 -11.781 1.00 0.00 C ATOM 766 CE1 TYR A 54 0.134 4.610 -13.545 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.627 6.727 -12.543 1.00 0.00 C ATOM 768 CZ TYR A 54 0.950 5.715 -13.423 1.00 0.00 C ATOM 769 OH TYR A 54 2.094 5.810 -14.183 1.00 0.00 O ATOM 0 H TYR A 54 -3.080 2.723 -10.709 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.583 4.830 -9.262 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.425 5.040 -11.673 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.909 6.420 -10.724 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.651 3.655 -12.879 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.770 7.421 -11.092 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.390 3.819 -14.234 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.268 7.591 -12.450 1.00 0.00 H new ATOM 0 HH TYR A 54 2.555 6.650 -13.977 1.00 0.00 H new ATOM 779 N CYS A 55 -3.469 5.196 -7.724 1.00 0.00 N ATOM 780 CA CYS A 55 -4.550 5.387 -6.765 1.00 0.00 C ATOM 781 C CYS A 55 -5.637 6.290 -7.341 1.00 0.00 C ATOM 782 O CYS A 55 -5.383 7.085 -8.246 1.00 0.00 O ATOM 783 CB CYS A 55 -4.008 5.988 -5.466 1.00 0.00 C ATOM 784 SG CYS A 55 -3.534 7.742 -5.600 1.00 0.00 S ATOM 0 H CYS A 55 -2.554 5.505 -7.395 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.988 4.412 -6.552 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.764 5.885 -4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.140 5.411 -5.146 1.00 0.00 H new ATOM 789 N VAL A 56 -6.849 6.161 -6.811 1.00 0.00 N ATOM 790 CA VAL A 56 -7.974 6.966 -7.271 1.00 0.00 C ATOM 791 C VAL A 56 -7.633 8.452 -7.248 1.00 0.00 C ATOM 792 O VAL A 56 -8.015 9.201 -8.147 1.00 0.00 O ATOM 793 CB VAL A 56 -9.227 6.725 -6.408 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.939 7.043 -4.948 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.395 7.552 -6.922 1.00 0.00 C ATOM 0 H VAL A 56 -7.077 5.507 -6.063 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.183 6.660 -8.296 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.499 5.672 -6.479 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.836 6.867 -4.354 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -8.134 6.403 -4.588 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.641 8.087 -4.855 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.272 7.369 -6.301 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.137 8.610 -6.883 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.615 7.270 -7.952 1.00 0.00 H new ATOM 805 N ASP A 57 -6.911 8.871 -6.215 1.00 0.00 N ATOM 806 CA ASP A 57 -6.516 10.268 -6.075 1.00 0.00 C ATOM 807 C ASP A 57 -5.636 10.704 -7.243 1.00 0.00 C ATOM 808 O ASP A 57 -5.672 11.861 -7.663 1.00 0.00 O ATOM 809 CB ASP A 57 -5.774 10.481 -4.755 1.00 0.00 C ATOM 810 CG ASP A 57 -5.948 11.886 -4.213 1.00 0.00 C ATOM 811 OD1 ASP A 57 -5.705 12.849 -4.971 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.328 12.023 -3.031 1.00 0.00 O ATOM 0 H ASP A 57 -6.587 8.264 -5.462 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.420 10.877 -6.077 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.135 9.763 -4.019 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.713 10.280 -4.902 1.00 0.00 H new ATOM 817 N CYS A 58 -4.846 9.770 -7.762 1.00 0.00 N ATOM 818 CA CYS A 58 -3.956 10.056 -8.880 1.00 0.00 C ATOM 819 C CYS A 58 -4.676 9.867 -10.212 1.00 0.00 C ATOM 820 O CYS A 58 -4.815 10.808 -10.994 1.00 0.00 O ATOM 821 CB CYS A 58 -2.723 9.152 -8.822 1.00 0.00 C ATOM 822 SG CYS A 58 -1.506 9.635 -7.555 1.00 0.00 S ATOM 0 H CYS A 58 -4.804 8.808 -7.426 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.640 11.096 -8.802 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -3.045 8.128 -8.630 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.237 9.156 -9.798 1.00 0.00 H new ATOM 827 N TYR A 59 -5.132 8.645 -10.463 1.00 0.00 N ATOM 828 CA TYR A 59 -5.837 8.331 -11.700 1.00 0.00 C ATOM 829 C TYR A 59 -6.776 9.466 -12.095 1.00 0.00 C ATOM 830 O TYR A 59 -6.742 9.952 -13.226 1.00 0.00 O ATOM 831 CB TYR A 59 -6.627 7.030 -11.546 1.00 0.00 C ATOM 832 CG TYR A 59 -7.159 6.487 -12.853 1.00 0.00 C ATOM 833 CD1 TYR A 59 -8.192 7.127 -13.525 1.00 0.00 C ATOM 834 CD2 TYR A 59 -6.627 5.333 -13.416 1.00 0.00 C ATOM 835 CE1 TYR A 59 -8.682 6.634 -14.719 1.00 0.00 C ATOM 836 CE2 TYR A 59 -7.110 4.833 -14.610 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.138 5.486 -15.257 1.00 0.00 C ATOM 838 OH TYR A 59 -8.622 4.992 -16.447 1.00 0.00 O ATOM 0 H TYR A 59 -5.026 7.855 -9.826 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.095 8.206 -12.489 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -5.987 6.279 -11.084 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.462 7.200 -10.866 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.620 8.026 -13.107 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.822 4.818 -12.912 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -9.486 7.144 -15.228 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.685 3.936 -15.034 1.00 0.00 H new ATOM 0 HH TYR A 59 -8.130 4.179 -16.688 1.00 0.00 H new ATOM 848 N LYS A 60 -7.616 9.884 -11.155 1.00 0.00 N ATOM 849 CA LYS A 60 -8.566 10.963 -11.401 1.00 0.00 C ATOM 850 C LYS A 60 -7.845 12.228 -11.857 1.00 0.00 C ATOM 851 O LYS A 60 -8.302 12.920 -12.766 1.00 0.00 O ATOM 852 CB LYS A 60 -9.377 11.254 -10.136 1.00 0.00 C ATOM 853 CG LYS A 60 -8.577 11.944 -9.045 1.00 0.00 C ATOM 854 CD LYS A 60 -9.422 12.195 -7.808 1.00 0.00 C ATOM 855 CE LYS A 60 -10.117 13.547 -7.872 1.00 0.00 C ATOM 856 NZ LYS A 60 -11.004 13.771 -6.697 1.00 0.00 N ATOM 0 H LYS A 60 -7.659 9.492 -10.214 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.243 10.645 -12.194 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.231 11.878 -10.398 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.774 10.317 -9.746 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -7.716 11.330 -8.780 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -8.190 12.891 -9.420 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.167 11.406 -7.709 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.791 12.151 -6.920 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.369 14.338 -7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.705 13.610 -8.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.459 14.703 -6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.734 13.031 -6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.439 13.736 -5.824 1.00 0.00 H new ATOM 870 N ASN A 61 -6.716 12.523 -11.221 1.00 0.00 N ATOM 871 CA ASN A 61 -5.932 13.704 -11.564 1.00 0.00 C ATOM 872 C ASN A 61 -5.386 13.602 -12.985 1.00 0.00 C ATOM 873 O ASN A 61 -5.413 14.572 -13.743 1.00 0.00 O ATOM 874 CB ASN A 61 -4.779 13.881 -10.574 1.00 0.00 C ATOM 875 CG ASN A 61 -5.247 14.395 -9.226 1.00 0.00 C ATOM 876 OD1 ASN A 61 -6.416 14.742 -9.054 1.00 0.00 O ATOM 877 ND2 ASN A 61 -4.335 14.448 -8.263 1.00 0.00 N ATOM 0 H ASN A 61 -6.324 11.961 -10.466 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.587 14.573 -11.508 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.270 12.927 -10.439 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.049 14.575 -10.991 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -4.592 14.787 -7.336 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.378 14.150 -8.450 1.00 0.00 H new ATOM 884 N PHE A 62 -4.892 12.420 -13.339 1.00 0.00 N ATOM 885 CA PHE A 62 -4.339 12.191 -14.669 1.00 0.00 C ATOM 886 C PHE A 62 -5.422 12.316 -15.737 1.00 0.00 C ATOM 887 O PHE A 62 -5.294 13.099 -16.678 1.00 0.00 O ATOM 888 CB PHE A 62 -3.692 10.806 -14.743 1.00 0.00 C ATOM 889 CG PHE A 62 -3.340 10.383 -16.141 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.509 11.165 -16.927 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.840 9.204 -16.668 1.00 0.00 C ATOM 892 CE1 PHE A 62 -2.182 10.779 -18.213 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.517 8.812 -17.954 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.688 9.601 -18.727 1.00 0.00 C ATOM 0 H PHE A 62 -4.863 11.607 -12.724 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.580 12.950 -14.856 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.789 10.802 -14.133 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.372 10.072 -14.310 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -2.112 12.087 -16.530 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.489 8.584 -16.068 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.532 11.397 -18.815 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.913 7.890 -18.354 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.436 9.297 -19.732 1.00 0.00 H new ATOM 904 N VAL A 63 -6.489 11.538 -15.584 1.00 0.00 N ATOM 905 CA VAL A 63 -7.594 11.561 -16.534 1.00 0.00 C ATOM 906 C VAL A 63 -8.301 12.912 -16.522 1.00 0.00 C ATOM 907 O VAL A 63 -8.737 13.405 -17.562 1.00 0.00 O ATOM 908 CB VAL A 63 -8.621 10.455 -16.228 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.991 9.080 -16.393 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.186 10.626 -14.826 1.00 0.00 C ATOM 0 H VAL A 63 -6.611 10.884 -14.811 1.00 0.00 H new ATOM 0 HA VAL A 63 -7.166 11.386 -17.521 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.442 10.540 -16.939 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.732 8.311 -16.173 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.639 8.962 -17.418 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.150 8.980 -15.707 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.910 9.836 -14.627 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.377 10.569 -14.098 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.677 11.596 -14.747 1.00 0.00 H new ATOM 920 N SER A 64 -8.410 13.506 -15.338 1.00 0.00 N ATOM 921 CA SER A 64 -9.066 14.800 -15.190 1.00 0.00 C ATOM 922 C SER A 64 -8.041 15.906 -14.960 1.00 0.00 C ATOM 923 O SER A 64 -7.396 15.962 -13.914 1.00 0.00 O ATOM 924 CB SER A 64 -10.060 14.761 -14.028 1.00 0.00 C ATOM 925 OG SER A 64 -10.991 15.825 -14.117 1.00 0.00 O ATOM 0 H SER A 64 -8.053 13.112 -14.468 1.00 0.00 H new ATOM 0 HA SER A 64 -9.605 15.014 -16.113 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.590 13.809 -14.031 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.521 14.823 -13.082 1.00 0.00 H new ATOM 0 HG SER A 64 -11.616 15.777 -13.364 1.00 0.00 H new ATOM 931 N GLY A 65 -7.897 16.785 -15.947 1.00 0.00 N ATOM 932 CA GLY A 65 -6.949 17.878 -15.834 1.00 0.00 C ATOM 933 C GLY A 65 -6.244 18.172 -17.144 1.00 0.00 C ATOM 934 O GLY A 65 -6.777 18.853 -18.021 1.00 0.00 O ATOM 0 H GLY A 65 -8.420 16.760 -16.823 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -7.470 18.774 -15.497 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -6.208 17.635 -15.073 1.00 0.00 H new ATOM 938 N PRO A 66 -5.016 17.654 -17.289 1.00 0.00 N ATOM 939 CA PRO A 66 -4.210 17.852 -18.497 1.00 0.00 C ATOM 940 C PRO A 66 -4.775 17.103 -19.700 1.00 0.00 C ATOM 941 O PRO A 66 -5.806 16.438 -19.600 1.00 0.00 O ATOM 942 CB PRO A 66 -2.843 17.286 -18.108 1.00 0.00 C ATOM 943 CG PRO A 66 -3.134 16.294 -17.036 1.00 0.00 C ATOM 944 CD PRO A 66 -4.319 16.833 -16.284 1.00 0.00 C ATOM 0 HA PRO A 66 -4.182 18.898 -18.802 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -2.353 16.815 -18.960 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -2.177 18.071 -17.750 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -3.354 15.314 -17.460 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -2.276 16.170 -16.375 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.955 16.031 -15.909 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.012 17.427 -15.423 1.00 0.00 H new ATOM 952 N SER A 67 -4.093 17.215 -20.835 1.00 0.00 N ATOM 953 CA SER A 67 -4.528 16.551 -22.057 1.00 0.00 C ATOM 954 C SER A 67 -4.549 15.037 -21.875 1.00 0.00 C ATOM 955 O SER A 67 -3.608 14.452 -21.338 1.00 0.00 O ATOM 956 CB SER A 67 -3.608 16.924 -23.221 1.00 0.00 C ATOM 957 OG SER A 67 -3.873 18.238 -23.681 1.00 0.00 O ATOM 0 H SER A 67 -3.236 17.760 -20.933 1.00 0.00 H new ATOM 0 HA SER A 67 -5.540 16.886 -22.282 1.00 0.00 H new ATOM 0 HB2 SER A 67 -2.568 16.849 -22.904 1.00 0.00 H new ATOM 0 HB3 SER A 67 -3.744 16.215 -24.038 1.00 0.00 H new ATOM 0 HG SER A 67 -3.271 18.452 -24.424 1.00 0.00 H new ATOM 963 N SER A 68 -5.629 14.407 -22.327 1.00 0.00 N ATOM 964 CA SER A 68 -5.775 12.961 -22.211 1.00 0.00 C ATOM 965 C SER A 68 -5.558 12.283 -23.561 1.00 0.00 C ATOM 966 O SER A 68 -4.640 11.481 -23.725 1.00 0.00 O ATOM 967 CB SER A 68 -7.161 12.609 -21.668 1.00 0.00 C ATOM 968 OG SER A 68 -7.279 11.217 -21.432 1.00 0.00 O ATOM 0 H SER A 68 -6.415 14.876 -22.777 1.00 0.00 H new ATOM 0 HA SER A 68 -5.018 12.599 -21.516 1.00 0.00 H new ATOM 0 HB2 SER A 68 -7.341 13.154 -20.742 1.00 0.00 H new ATOM 0 HB3 SER A 68 -7.924 12.926 -22.378 1.00 0.00 H new ATOM 0 HG SER A 68 -8.173 11.019 -21.084 1.00 0.00 H new ATOM 974 N GLY A 69 -6.412 12.613 -24.525 1.00 0.00 N ATOM 975 CA GLY A 69 -6.298 12.027 -25.849 1.00 0.00 C ATOM 976 C GLY A 69 -7.016 10.697 -25.958 1.00 0.00 C ATOM 977 O GLY A 69 -6.386 9.703 -26.316 1.00 0.00 O ATOM 0 H GLY A 69 -7.180 13.275 -24.414 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -6.707 12.719 -26.585 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -5.245 11.889 -26.092 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.451 -5.820 -0.753 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.266 8.161 -5.780 1.00 0.00 ZN