USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 NoAdj-H: A 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -177:sc= 0 (180deg=-0.0119) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.199 X(o=-0.2,f=-0.24) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.2! C(o=-2.2!,f=-3.3!) USER MOD Single : A 30 GLN : amide:sc= -1.65 K(o=-1.6,f=-5.3!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 121:sc= 1.14 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0426 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 53:sc= 0.352 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.608 -19.892 8.100 1.00 0.00 N ATOM 2 CA GLY A 1 -8.816 -21.037 7.693 1.00 0.00 C ATOM 3 C GLY A 1 -7.334 -20.834 7.941 1.00 0.00 C ATOM 4 O GLY A 1 -6.650 -21.735 8.428 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.617 -20.100 7.958 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.435 -19.690 9.105 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.341 -19.065 7.529 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.154 -21.920 8.235 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.981 -21.231 6.633 1.00 0.00 H new ATOM 8 N SER A 2 -6.836 -19.649 7.603 1.00 0.00 N ATOM 9 CA SER A 2 -5.424 -19.333 7.786 1.00 0.00 C ATOM 10 C SER A 2 -5.241 -18.277 8.872 1.00 0.00 C ATOM 11 O SER A 2 -4.585 -18.521 9.885 1.00 0.00 O ATOM 12 CB SER A 2 -4.815 -18.840 6.472 1.00 0.00 C ATOM 13 OG SER A 2 -3.445 -18.516 6.634 1.00 0.00 O ATOM 0 H SER A 2 -7.389 -18.892 7.201 1.00 0.00 H new ATOM 0 HA SER A 2 -4.911 -20.243 8.097 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.922 -19.609 5.707 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.360 -17.964 6.121 1.00 0.00 H new ATOM 0 HG SER A 2 -3.079 -18.205 5.780 1.00 0.00 H new ATOM 19 N SER A 3 -5.824 -17.104 8.652 1.00 0.00 N ATOM 20 CA SER A 3 -5.722 -16.008 9.610 1.00 0.00 C ATOM 21 C SER A 3 -7.099 -15.424 9.914 1.00 0.00 C ATOM 22 O SER A 3 -8.017 -15.513 9.101 1.00 0.00 O ATOM 23 CB SER A 3 -4.800 -14.914 9.068 1.00 0.00 C ATOM 24 OG SER A 3 -3.458 -15.364 9.005 1.00 0.00 O ATOM 0 H SER A 3 -6.372 -16.887 7.819 1.00 0.00 H new ATOM 0 HA SER A 3 -5.301 -16.403 10.535 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.133 -14.612 8.075 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.862 -14.033 9.706 1.00 0.00 H new ATOM 0 HG SER A 3 -2.889 -14.648 8.654 1.00 0.00 H new ATOM 30 N GLY A 4 -7.232 -14.825 11.094 1.00 0.00 N ATOM 31 CA GLY A 4 -8.499 -14.235 11.487 1.00 0.00 C ATOM 32 C GLY A 4 -8.551 -13.907 12.966 1.00 0.00 C ATOM 33 O GLY A 4 -8.913 -12.796 13.350 1.00 0.00 O ATOM 0 H GLY A 4 -6.486 -14.738 11.784 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.667 -13.326 10.910 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.308 -14.923 11.242 1.00 0.00 H new ATOM 37 N SER A 5 -8.191 -14.879 13.799 1.00 0.00 N ATOM 38 CA SER A 5 -8.205 -14.691 15.245 1.00 0.00 C ATOM 39 C SER A 5 -7.178 -13.644 15.666 1.00 0.00 C ATOM 40 O SER A 5 -7.495 -12.710 16.403 1.00 0.00 O ATOM 41 CB SER A 5 -7.919 -16.016 15.955 1.00 0.00 C ATOM 42 OG SER A 5 -8.095 -15.892 17.356 1.00 0.00 O ATOM 0 H SER A 5 -7.886 -15.804 13.497 1.00 0.00 H new ATOM 0 HA SER A 5 -9.196 -14.339 15.532 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.583 -16.790 15.569 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.899 -16.335 15.740 1.00 0.00 H new ATOM 0 HG SER A 5 -7.908 -16.752 17.787 1.00 0.00 H new ATOM 48 N SER A 6 -5.947 -13.806 15.190 1.00 0.00 N ATOM 49 CA SER A 6 -4.873 -12.877 15.520 1.00 0.00 C ATOM 50 C SER A 6 -5.244 -11.452 15.118 1.00 0.00 C ATOM 51 O SER A 6 -6.186 -11.235 14.358 1.00 0.00 O ATOM 52 CB SER A 6 -3.577 -13.294 14.822 1.00 0.00 C ATOM 53 OG SER A 6 -3.777 -13.449 13.427 1.00 0.00 O ATOM 0 H SER A 6 -5.669 -14.571 14.575 1.00 0.00 H new ATOM 0 HA SER A 6 -4.722 -12.904 16.599 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.806 -12.544 15.001 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.216 -14.230 15.247 1.00 0.00 H new ATOM 0 HG SER A 6 -2.934 -13.714 13.003 1.00 0.00 H new ATOM 59 N GLY A 7 -4.495 -10.484 15.638 1.00 0.00 N ATOM 60 CA GLY A 7 -4.760 -9.092 15.323 1.00 0.00 C ATOM 61 C GLY A 7 -3.489 -8.290 15.125 1.00 0.00 C ATOM 62 O GLY A 7 -2.604 -8.297 15.979 1.00 0.00 O ATOM 0 H GLY A 7 -3.710 -10.639 16.271 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.366 -9.036 14.418 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.346 -8.646 16.127 1.00 0.00 H new ATOM 66 N ASN A 8 -3.398 -7.599 13.994 1.00 0.00 N ATOM 67 CA ASN A 8 -2.225 -6.790 13.685 1.00 0.00 C ATOM 68 C ASN A 8 -2.615 -5.539 12.904 1.00 0.00 C ATOM 69 O ASN A 8 -3.616 -5.513 12.186 1.00 0.00 O ATOM 70 CB ASN A 8 -1.211 -7.609 12.885 1.00 0.00 C ATOM 71 CG ASN A 8 -0.598 -8.731 13.702 1.00 0.00 C ATOM 72 OD1 ASN A 8 0.008 -8.492 14.747 1.00 0.00 O ATOM 73 ND2 ASN A 8 -0.754 -9.961 13.228 1.00 0.00 N ATOM 0 H ASN A 8 -4.122 -7.583 13.276 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.771 -6.481 14.626 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.700 -8.029 12.006 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.420 -6.951 12.526 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.364 -10.756 13.734 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.264 -10.111 12.358 1.00 0.00 H new ATOM 80 N PRO A 9 -1.809 -4.477 13.043 1.00 0.00 N ATOM 81 CA PRO A 9 -2.048 -3.204 12.357 1.00 0.00 C ATOM 82 C PRO A 9 -1.819 -3.304 10.852 1.00 0.00 C ATOM 83 O PRO A 9 -1.517 -4.378 10.330 1.00 0.00 O ATOM 84 CB PRO A 9 -1.025 -2.260 12.992 1.00 0.00 C ATOM 85 CG PRO A 9 0.067 -3.152 13.471 1.00 0.00 C ATOM 86 CD PRO A 9 -0.598 -4.437 13.881 1.00 0.00 C ATOM 0 HA PRO A 9 -3.080 -2.871 12.466 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.654 -1.534 12.269 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.464 -1.695 13.814 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.802 -3.326 12.685 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.598 -2.703 14.310 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.045 -5.298 13.699 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.844 -4.441 14.943 1.00 0.00 H new ATOM 94 N HIS A 10 -1.965 -2.179 10.160 1.00 0.00 N ATOM 95 CA HIS A 10 -1.772 -2.141 8.714 1.00 0.00 C ATOM 96 C HIS A 10 -0.357 -2.573 8.343 1.00 0.00 C ATOM 97 O HIS A 10 0.569 -1.760 8.332 1.00 0.00 O ATOM 98 CB HIS A 10 -2.046 -0.735 8.179 1.00 0.00 C ATOM 99 CG HIS A 10 -3.455 -0.276 8.394 1.00 0.00 C ATOM 100 ND1 HIS A 10 -4.551 -0.962 7.912 1.00 0.00 N ATOM 101 CD2 HIS A 10 -3.945 0.805 9.043 1.00 0.00 C ATOM 102 CE1 HIS A 10 -5.654 -0.321 8.256 1.00 0.00 C ATOM 103 NE2 HIS A 10 -5.314 0.755 8.944 1.00 0.00 N ATOM 0 H HIS A 10 -2.216 -1.282 10.576 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.476 -2.838 8.260 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.366 -0.033 8.662 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.824 -0.712 7.112 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.367 1.566 9.546 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.662 -0.625 8.016 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.962 1.437 9.337 1.00 0.00 H new ATOM 111 N LEU A 11 -0.194 -3.856 8.041 1.00 0.00 N ATOM 112 CA LEU A 11 1.108 -4.396 7.670 1.00 0.00 C ATOM 113 C LEU A 11 1.612 -3.764 6.377 1.00 0.00 C ATOM 114 O LEU A 11 2.661 -3.119 6.355 1.00 0.00 O ATOM 115 CB LEU A 11 1.026 -5.916 7.510 1.00 0.00 C ATOM 116 CG LEU A 11 2.286 -6.605 6.987 1.00 0.00 C ATOM 117 CD1 LEU A 11 3.419 -6.483 7.994 1.00 0.00 C ATOM 118 CD2 LEU A 11 2.004 -8.067 6.674 1.00 0.00 C ATOM 0 H LEU A 11 -0.949 -4.542 8.046 1.00 0.00 H new ATOM 0 HA LEU A 11 1.812 -4.158 8.467 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.774 -6.350 8.478 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.203 -6.146 6.833 1.00 0.00 H new ATOM 0 HG LEU A 11 2.591 -6.109 6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.307 -6.980 7.604 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.639 -5.430 8.168 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.124 -6.952 8.933 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.912 -8.541 6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.673 -8.576 7.579 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.224 -8.133 5.915 1.00 0.00 H new ATOM 130 N LEU A 12 0.856 -3.951 5.300 1.00 0.00 N ATOM 131 CA LEU A 12 1.224 -3.396 4.001 1.00 0.00 C ATOM 132 C LEU A 12 0.287 -2.259 3.610 1.00 0.00 C ATOM 133 O LEU A 12 -0.668 -2.457 2.858 1.00 0.00 O ATOM 134 CB LEU A 12 1.193 -4.489 2.931 1.00 0.00 C ATOM 135 CG LEU A 12 2.371 -5.464 2.933 1.00 0.00 C ATOM 136 CD1 LEU A 12 1.943 -6.821 2.397 1.00 0.00 C ATOM 137 CD2 LEU A 12 3.526 -4.906 2.114 1.00 0.00 C ATOM 0 H LEU A 12 -0.015 -4.482 5.300 1.00 0.00 H new ATOM 0 HA LEU A 12 2.236 -2.998 4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.273 -5.061 3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.145 -4.011 1.953 1.00 0.00 H new ATOM 0 HG LEU A 12 2.709 -5.593 3.961 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.795 -7.501 2.406 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.149 -7.226 3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.578 -6.710 1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.356 -5.613 2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.200 -4.747 1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.851 -3.958 2.542 1.00 0.00 H new ATOM 149 N VAL A 13 0.568 -1.064 4.122 1.00 0.00 N ATOM 150 CA VAL A 13 -0.247 0.107 3.823 1.00 0.00 C ATOM 151 C VAL A 13 -0.368 0.323 2.319 1.00 0.00 C ATOM 152 O VAL A 13 0.618 0.237 1.587 1.00 0.00 O ATOM 153 CB VAL A 13 0.338 1.377 4.469 1.00 0.00 C ATOM 154 CG1 VAL A 13 0.167 1.336 5.980 1.00 0.00 C ATOM 155 CG2 VAL A 13 1.803 1.538 4.093 1.00 0.00 C ATOM 0 H VAL A 13 1.354 -0.882 4.746 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.236 -0.081 4.240 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.208 2.241 4.090 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.586 2.242 6.418 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.893 1.272 6.225 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.685 0.465 6.381 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.201 2.440 4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.365 0.672 4.442 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.894 1.618 3.010 1.00 0.00 H new ATOM 165 N LYS A 14 -1.584 0.605 1.862 1.00 0.00 N ATOM 166 CA LYS A 14 -1.835 0.835 0.446 1.00 0.00 C ATOM 167 C LYS A 14 -0.912 1.920 -0.101 1.00 0.00 C ATOM 168 O LYS A 14 -0.350 2.710 0.658 1.00 0.00 O ATOM 169 CB LYS A 14 -3.295 1.235 0.224 1.00 0.00 C ATOM 170 CG LYS A 14 -4.246 0.051 0.153 1.00 0.00 C ATOM 171 CD LYS A 14 -4.780 -0.317 1.527 1.00 0.00 C ATOM 172 CE LYS A 14 -5.846 0.661 1.992 1.00 0.00 C ATOM 173 NZ LYS A 14 -6.428 0.267 3.306 1.00 0.00 N ATOM 0 H LYS A 14 -2.411 0.680 2.454 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.633 -0.093 -0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.609 1.895 1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.370 1.807 -0.701 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.078 0.290 -0.510 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.730 -0.806 -0.280 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.196 -1.324 1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.960 -0.331 2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.414 1.658 2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.639 0.716 1.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.151 0.960 3.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.863 -0.674 3.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.676 0.240 4.024 1.00 0.00 H new ATOM 187 N TYR A 15 -0.762 1.952 -1.420 1.00 0.00 N ATOM 188 CA TYR A 15 0.094 2.940 -2.068 1.00 0.00 C ATOM 189 C TYR A 15 -0.478 3.353 -3.421 1.00 0.00 C ATOM 190 O TYR A 15 -1.456 2.776 -3.897 1.00 0.00 O ATOM 191 CB TYR A 15 1.507 2.381 -2.248 1.00 0.00 C ATOM 192 CG TYR A 15 1.556 1.111 -3.067 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.314 -0.125 -2.484 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.845 1.149 -4.426 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.359 -1.287 -3.229 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.891 -0.007 -5.180 1.00 0.00 C ATOM 197 CZ TYR A 15 1.647 -1.223 -4.577 1.00 0.00 C ATOM 198 OH TYR A 15 1.692 -2.380 -5.323 1.00 0.00 O ATOM 0 H TYR A 15 -1.221 1.306 -2.062 1.00 0.00 H new ATOM 0 HA TYR A 15 0.138 3.821 -1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.129 3.137 -2.727 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.940 2.187 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.087 -0.179 -1.430 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.037 2.100 -4.901 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.170 -2.241 -2.759 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.117 0.041 -6.235 1.00 0.00 H new ATOM 0 HH TYR A 15 1.907 -2.161 -6.254 1.00 0.00 H new ATOM 208 N HIS A 16 0.140 4.355 -4.036 1.00 0.00 N ATOM 209 CA HIS A 16 -0.305 4.846 -5.335 1.00 0.00 C ATOM 210 C HIS A 16 0.729 4.543 -6.414 1.00 0.00 C ATOM 211 O HIS A 16 1.898 4.911 -6.289 1.00 0.00 O ATOM 212 CB HIS A 16 -0.568 6.351 -5.272 1.00 0.00 C ATOM 213 CG HIS A 16 -1.911 6.701 -4.711 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.085 6.555 -5.421 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.265 7.192 -3.500 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.102 6.943 -4.671 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.631 7.333 -3.500 1.00 0.00 N ATOM 0 H HIS A 16 0.951 4.843 -3.656 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.232 4.333 -5.591 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.205 6.821 -4.664 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.482 6.769 -6.275 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.597 7.429 -2.685 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.141 6.941 -4.965 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.191 7.682 -2.722 1.00 0.00 H new ATOM 225 N SER A 17 0.293 3.870 -7.474 1.00 0.00 N ATOM 226 CA SER A 17 1.183 3.513 -8.573 1.00 0.00 C ATOM 227 C SER A 17 1.396 4.702 -9.507 1.00 0.00 C ATOM 228 O SER A 17 1.362 4.560 -10.727 1.00 0.00 O ATOM 229 CB SER A 17 0.611 2.331 -9.357 1.00 0.00 C ATOM 230 OG SER A 17 -0.635 2.663 -9.945 1.00 0.00 O ATOM 0 H SER A 17 -0.671 3.561 -7.595 1.00 0.00 H new ATOM 0 HA SER A 17 2.146 3.227 -8.150 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.315 2.031 -10.134 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.487 1.476 -8.692 1.00 0.00 H new ATOM 0 HG SER A 17 -0.978 1.891 -10.442 1.00 0.00 H new ATOM 236 N GLY A 18 1.617 5.875 -8.920 1.00 0.00 N ATOM 237 CA GLY A 18 1.832 7.071 -9.713 1.00 0.00 C ATOM 238 C GLY A 18 2.311 8.242 -8.878 1.00 0.00 C ATOM 239 O GLY A 18 2.488 8.117 -7.665 1.00 0.00 O ATOM 0 H GLY A 18 1.651 6.018 -7.911 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.565 6.860 -10.492 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.903 7.342 -10.215 1.00 0.00 H new ATOM 243 N PHE A 19 2.521 9.382 -9.526 1.00 0.00 N ATOM 244 CA PHE A 19 2.984 10.580 -8.835 1.00 0.00 C ATOM 245 C PHE A 19 1.891 11.644 -8.798 1.00 0.00 C ATOM 246 O PHE A 19 0.950 11.611 -9.590 1.00 0.00 O ATOM 247 CB PHE A 19 4.233 11.139 -9.520 1.00 0.00 C ATOM 248 CG PHE A 19 5.343 10.136 -9.656 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.916 9.563 -8.532 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.812 9.766 -10.906 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.938 8.640 -8.654 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.833 8.844 -11.034 1.00 0.00 C ATOM 253 CZ PHE A 19 7.396 8.279 -9.906 1.00 0.00 C ATOM 0 H PHE A 19 2.378 9.502 -10.529 1.00 0.00 H new ATOM 0 HA PHE A 19 3.233 10.304 -7.810 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.961 11.505 -10.510 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.596 11.996 -8.952 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.561 9.840 -7.551 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.374 10.204 -11.791 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.378 8.201 -7.771 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.190 8.565 -12.014 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.193 7.556 -10.003 1.00 0.00 H new ATOM 263 N PHE A 20 2.023 12.587 -7.871 1.00 0.00 N ATOM 264 CA PHE A 20 1.046 13.660 -7.727 1.00 0.00 C ATOM 265 C PHE A 20 1.523 14.927 -8.432 1.00 0.00 C ATOM 266 O PHE A 20 2.389 15.643 -7.928 1.00 0.00 O ATOM 267 CB PHE A 20 0.790 13.952 -6.247 1.00 0.00 C ATOM 268 CG PHE A 20 -0.159 15.094 -6.018 1.00 0.00 C ATOM 269 CD1 PHE A 20 0.310 16.395 -5.938 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.518 14.866 -5.881 1.00 0.00 C ATOM 271 CE1 PHE A 20 -0.560 17.448 -5.725 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.393 15.914 -5.668 1.00 0.00 C ATOM 273 CZ PHE A 20 -1.914 17.207 -5.591 1.00 0.00 C ATOM 0 H PHE A 20 2.797 12.630 -7.208 1.00 0.00 H new ATOM 0 HA PHE A 20 0.115 13.334 -8.191 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.390 13.056 -5.772 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.739 14.175 -5.759 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.367 16.589 -6.043 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.899 13.857 -5.941 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.182 18.458 -5.663 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.451 15.722 -5.562 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.596 18.028 -5.426 1.00 0.00 H new ATOM 283 N VAL A 21 0.953 15.197 -9.602 1.00 0.00 N ATOM 284 CA VAL A 21 1.318 16.377 -10.376 1.00 0.00 C ATOM 285 C VAL A 21 0.086 17.192 -10.751 1.00 0.00 C ATOM 286 O VAL A 21 -1.012 16.651 -10.883 1.00 0.00 O ATOM 287 CB VAL A 21 2.076 15.993 -11.662 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.400 17.232 -12.481 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.343 15.221 -11.322 1.00 0.00 C ATOM 0 H VAL A 21 0.236 14.614 -10.035 1.00 0.00 H new ATOM 0 HA VAL A 21 1.970 16.980 -9.744 1.00 0.00 H new ATOM 0 HB VAL A 21 1.435 15.348 -12.263 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.935 16.941 -13.385 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.475 17.740 -12.754 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.023 17.905 -11.892 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.866 14.958 -12.241 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.990 15.840 -10.701 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.081 14.312 -10.780 1.00 0.00 H new ATOM 299 N ASP A 22 0.275 18.496 -10.922 1.00 0.00 N ATOM 300 CA ASP A 22 -0.821 19.387 -11.285 1.00 0.00 C ATOM 301 C ASP A 22 -1.929 19.339 -10.236 1.00 0.00 C ATOM 302 O ASP A 22 -3.112 19.302 -10.570 1.00 0.00 O ATOM 303 CB ASP A 22 -1.383 19.009 -12.655 1.00 0.00 C ATOM 304 CG ASP A 22 -0.669 19.718 -13.790 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.561 19.545 -13.915 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.340 20.446 -14.550 1.00 0.00 O ATOM 0 H ASP A 22 1.177 18.960 -10.815 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.430 20.404 -11.330 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.299 17.931 -12.794 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.445 19.253 -12.689 1.00 0.00 H new ATOM 311 N GLY A 23 -1.535 19.338 -8.966 1.00 0.00 N ATOM 312 CA GLY A 23 -2.506 19.293 -7.888 1.00 0.00 C ATOM 313 C GLY A 23 -3.424 18.091 -7.985 1.00 0.00 C ATOM 314 O GLY A 23 -4.596 18.163 -7.616 1.00 0.00 O ATOM 0 H GLY A 23 -0.561 19.368 -8.665 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.982 19.270 -6.932 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.103 20.205 -7.903 1.00 0.00 H new ATOM 318 N LYS A 24 -2.891 16.981 -8.485 1.00 0.00 N ATOM 319 CA LYS A 24 -3.670 15.757 -8.631 1.00 0.00 C ATOM 320 C LYS A 24 -2.762 14.564 -8.913 1.00 0.00 C ATOM 321 O LYS A 24 -1.558 14.724 -9.119 1.00 0.00 O ATOM 322 CB LYS A 24 -4.694 15.910 -9.757 1.00 0.00 C ATOM 323 CG LYS A 24 -6.033 16.455 -9.293 1.00 0.00 C ATOM 324 CD LYS A 24 -7.168 15.982 -10.186 1.00 0.00 C ATOM 325 CE LYS A 24 -7.247 16.800 -11.466 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.989 18.076 -11.264 1.00 0.00 N ATOM 0 H LYS A 24 -1.923 16.904 -8.796 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.196 15.577 -7.693 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.286 16.573 -10.520 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.850 14.940 -10.229 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.220 16.138 -8.267 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.002 17.545 -9.289 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.024 14.930 -10.433 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.112 16.056 -9.646 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.240 17.018 -11.820 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.738 16.213 -12.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.021 18.605 -12.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.958 17.868 -10.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.506 18.648 -10.542 1.00 0.00 H new ATOM 340 N PHE A 25 -3.345 13.371 -8.922 1.00 0.00 N ATOM 341 CA PHE A 25 -2.588 12.151 -9.180 1.00 0.00 C ATOM 342 C PHE A 25 -2.579 11.821 -10.671 1.00 0.00 C ATOM 343 O PHE A 25 -3.252 12.477 -11.467 1.00 0.00 O ATOM 344 CB PHE A 25 -3.179 10.982 -8.391 1.00 0.00 C ATOM 345 CG PHE A 25 -2.929 11.069 -6.912 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.675 10.796 -6.391 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.949 11.424 -6.044 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.442 10.877 -5.030 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.722 11.506 -4.683 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.467 11.231 -4.176 1.00 0.00 C ATOM 0 H PHE A 25 -4.340 13.222 -8.754 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.560 12.316 -8.856 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.254 10.941 -8.568 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.758 10.050 -8.768 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.870 10.517 -7.055 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.932 11.639 -6.435 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.459 10.664 -4.636 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.525 11.785 -4.017 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.288 11.293 -3.113 1.00 0.00 H new ATOM 360 N LEU A 26 -1.812 10.802 -11.040 1.00 0.00 N ATOM 361 CA LEU A 26 -1.714 10.383 -12.434 1.00 0.00 C ATOM 362 C LEU A 26 -2.076 8.910 -12.586 1.00 0.00 C ATOM 363 O LEU A 26 -2.509 8.473 -13.654 1.00 0.00 O ATOM 364 CB LEU A 26 -0.301 10.630 -12.963 1.00 0.00 C ATOM 365 CG LEU A 26 0.290 12.012 -12.679 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.737 12.079 -13.141 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.537 13.095 -13.356 1.00 0.00 C ATOM 0 H LEU A 26 -1.248 10.250 -10.393 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.421 10.974 -13.016 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.362 9.878 -12.535 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.306 10.474 -14.042 1.00 0.00 H new ATOM 0 HG LEU A 26 0.265 12.182 -11.603 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.141 13.069 -12.931 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.323 11.328 -12.611 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.786 11.887 -14.213 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.102 14.071 -13.143 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.544 12.928 -14.433 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.559 13.063 -12.977 1.00 0.00 H new ATOM 379 N CYS A 27 -1.899 8.148 -11.513 1.00 0.00 N ATOM 380 CA CYS A 27 -2.207 6.723 -11.526 1.00 0.00 C ATOM 381 C CYS A 27 -3.713 6.492 -11.429 1.00 0.00 C ATOM 382 O CYS A 27 -4.261 5.610 -12.091 1.00 0.00 O ATOM 383 CB CYS A 27 -1.497 6.014 -10.372 1.00 0.00 C ATOM 384 SG CYS A 27 -1.593 6.900 -8.783 1.00 0.00 S ATOM 0 H CYS A 27 -1.543 8.494 -10.622 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.852 6.309 -12.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.929 5.021 -10.249 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.448 5.875 -10.635 1.00 0.00 H new ATOM 389 N CYS A 28 -4.376 7.291 -10.599 1.00 0.00 N ATOM 390 CA CYS A 28 -5.817 7.175 -10.414 1.00 0.00 C ATOM 391 C CYS A 28 -6.523 8.467 -10.815 1.00 0.00 C ATOM 392 O CYS A 28 -7.694 8.454 -11.194 1.00 0.00 O ATOM 393 CB CYS A 28 -6.140 6.835 -8.957 1.00 0.00 C ATOM 394 SG CYS A 28 -5.143 7.755 -7.742 1.00 0.00 S ATOM 0 H CYS A 28 -3.938 8.026 -10.044 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.177 6.371 -11.056 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.195 7.037 -8.773 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.988 5.767 -8.802 1.00 0.00 H new ATOM 399 N GLN A 29 -5.802 9.580 -10.729 1.00 0.00 N ATOM 400 CA GLN A 29 -6.359 10.880 -11.082 1.00 0.00 C ATOM 401 C GLN A 29 -7.557 11.217 -10.201 1.00 0.00 C ATOM 402 O GLN A 29 -8.580 11.699 -10.686 1.00 0.00 O ATOM 403 CB GLN A 29 -6.773 10.898 -12.555 1.00 0.00 C ATOM 404 CG GLN A 29 -5.636 10.577 -13.511 1.00 0.00 C ATOM 405 CD GLN A 29 -4.871 11.814 -13.944 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.254 12.938 -13.620 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.785 11.611 -14.679 1.00 0.00 N ATOM 0 H GLN A 29 -4.831 9.607 -10.418 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.588 11.633 -10.919 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.578 10.179 -12.706 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.175 11.882 -12.799 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.950 9.879 -13.032 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.037 10.076 -14.392 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.505 10.661 -14.924 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.230 12.405 -14.999 1.00 0.00 H new ATOM 416 N GLN A 30 -7.421 10.960 -8.903 1.00 0.00 N ATOM 417 CA GLN A 30 -8.493 11.235 -7.955 1.00 0.00 C ATOM 418 C GLN A 30 -8.404 12.664 -7.432 1.00 0.00 C ATOM 419 O GLN A 30 -7.314 13.174 -7.171 1.00 0.00 O ATOM 420 CB GLN A 30 -8.436 10.248 -6.788 1.00 0.00 C ATOM 421 CG GLN A 30 -8.886 8.843 -7.157 1.00 0.00 C ATOM 422 CD GLN A 30 -8.312 7.785 -6.234 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.186 7.909 -5.755 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.088 6.738 -5.981 1.00 0.00 N ATOM 0 H GLN A 30 -6.580 10.562 -8.485 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.443 11.117 -8.476 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.415 10.206 -6.408 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.062 10.620 -5.977 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.974 8.794 -7.127 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.586 8.627 -8.182 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.016 6.677 -6.401 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.757 5.994 -5.367 1.00 0.00 H new ATOM 433 N SER A 31 -9.557 13.308 -7.280 1.00 0.00 N ATOM 434 CA SER A 31 -9.608 14.681 -6.791 1.00 0.00 C ATOM 435 C SER A 31 -9.537 14.718 -5.267 1.00 0.00 C ATOM 436 O SER A 31 -10.529 15.002 -4.595 1.00 0.00 O ATOM 437 CB SER A 31 -10.889 15.368 -7.271 1.00 0.00 C ATOM 438 OG SER A 31 -10.819 15.666 -8.654 1.00 0.00 O ATOM 0 H SER A 31 -10.469 12.901 -7.489 1.00 0.00 H new ATOM 0 HA SER A 31 -8.746 15.216 -7.190 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.746 14.723 -7.078 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.047 16.286 -6.705 1.00 0.00 H new ATOM 0 HG SER A 31 -11.649 16.103 -8.937 1.00 0.00 H new ATOM 444 N CYS A 32 -8.358 14.429 -4.729 1.00 0.00 N ATOM 445 CA CYS A 32 -8.155 14.429 -3.285 1.00 0.00 C ATOM 446 C CYS A 32 -6.687 14.195 -2.943 1.00 0.00 C ATOM 447 O CYS A 32 -6.068 13.246 -3.425 1.00 0.00 O ATOM 448 CB CYS A 32 -9.021 13.351 -2.628 1.00 0.00 C ATOM 449 SG CYS A 32 -9.426 13.686 -0.884 1.00 0.00 S ATOM 0 H CYS A 32 -7.527 14.191 -5.271 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.448 15.406 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.948 13.250 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.503 12.394 -2.693 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.162 12.722 -0.416 1.00 0.00 H new ATOM 454 N LYS A 33 -6.134 15.068 -2.107 1.00 0.00 N ATOM 455 CA LYS A 33 -4.739 14.958 -1.696 1.00 0.00 C ATOM 456 C LYS A 33 -4.483 13.630 -0.990 1.00 0.00 C ATOM 457 O LYS A 33 -3.455 12.989 -1.207 1.00 0.00 O ATOM 458 CB LYS A 33 -4.364 16.120 -0.774 1.00 0.00 C ATOM 459 CG LYS A 33 -2.872 16.233 -0.515 1.00 0.00 C ATOM 460 CD LYS A 33 -2.467 17.663 -0.200 1.00 0.00 C ATOM 461 CE LYS A 33 -0.982 17.887 -0.434 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.649 19.334 -0.550 1.00 0.00 N ATOM 0 H LYS A 33 -6.631 15.860 -1.701 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.118 14.999 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.719 17.052 -1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.881 15.999 0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.596 15.584 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.323 15.882 -1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.042 18.350 -0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.711 17.891 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.415 17.449 0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.676 17.370 -1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.373 19.443 -0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.170 19.747 -1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.917 19.823 0.328 1.00 0.00 H new ATOM 476 N ALA A 34 -5.425 13.224 -0.144 1.00 0.00 N ATOM 477 CA ALA A 34 -5.301 11.971 0.591 1.00 0.00 C ATOM 478 C ALA A 34 -6.239 10.909 0.027 1.00 0.00 C ATOM 479 O ALA A 34 -6.748 10.063 0.762 1.00 0.00 O ATOM 480 CB ALA A 34 -5.585 12.197 2.069 1.00 0.00 C ATOM 0 H ALA A 34 -6.281 13.744 0.049 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.278 11.612 0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.489 11.254 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.872 12.917 2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.597 12.582 2.190 1.00 0.00 H new ATOM 486 N ALA A 35 -6.464 10.960 -1.282 1.00 0.00 N ATOM 487 CA ALA A 35 -7.339 10.000 -1.944 1.00 0.00 C ATOM 488 C ALA A 35 -7.046 8.578 -1.479 1.00 0.00 C ATOM 489 O ALA A 35 -5.936 8.253 -1.060 1.00 0.00 O ATOM 490 CB ALA A 35 -7.190 10.106 -3.455 1.00 0.00 C ATOM 0 H ALA A 35 -6.053 11.655 -1.905 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.368 10.237 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.849 9.384 -3.937 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.457 11.112 -3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.157 9.898 -3.734 1.00 0.00 H new ATOM 496 N PRO A 36 -8.065 7.709 -1.555 1.00 0.00 N ATOM 497 CA PRO A 36 -7.940 6.307 -1.147 1.00 0.00 C ATOM 498 C PRO A 36 -7.056 5.503 -2.094 1.00 0.00 C ATOM 499 O PRO A 36 -7.323 5.425 -3.292 1.00 0.00 O ATOM 500 CB PRO A 36 -9.382 5.793 -1.197 1.00 0.00 C ATOM 501 CG PRO A 36 -10.065 6.678 -2.182 1.00 0.00 C ATOM 502 CD PRO A 36 -9.416 8.028 -2.047 1.00 0.00 C ATOM 0 HA PRO A 36 -7.471 6.209 -0.168 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.420 4.749 -1.509 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.857 5.850 -0.218 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.955 6.292 -3.195 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.134 6.737 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.382 8.555 -3.001 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.958 8.666 -1.349 1.00 0.00 H new ATOM 510 N GLY A 37 -6.001 4.906 -1.547 1.00 0.00 N ATOM 511 CA GLY A 37 -5.092 4.116 -2.358 1.00 0.00 C ATOM 512 C GLY A 37 -5.805 3.378 -3.474 1.00 0.00 C ATOM 513 O GLY A 37 -6.593 2.466 -3.221 1.00 0.00 O ATOM 0 H GLY A 37 -5.760 4.955 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.331 4.768 -2.786 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.575 3.397 -1.723 1.00 0.00 H new ATOM 517 N CYS A 38 -5.530 3.773 -4.712 1.00 0.00 N ATOM 518 CA CYS A 38 -6.152 3.145 -5.872 1.00 0.00 C ATOM 519 C CYS A 38 -5.630 1.725 -6.066 1.00 0.00 C ATOM 520 O CYS A 38 -6.361 0.837 -6.504 1.00 0.00 O ATOM 521 CB CYS A 38 -5.888 3.975 -7.130 1.00 0.00 C ATOM 522 SG CYS A 38 -4.126 4.119 -7.569 1.00 0.00 S ATOM 0 H CYS A 38 -4.880 4.526 -4.938 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.227 3.097 -5.696 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.425 3.528 -7.967 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.298 4.974 -6.986 1.00 0.00 H new ATOM 527 N THR A 39 -4.358 1.518 -5.738 1.00 0.00 N ATOM 528 CA THR A 39 -3.736 0.208 -5.878 1.00 0.00 C ATOM 529 C THR A 39 -4.599 -0.880 -5.248 1.00 0.00 C ATOM 530 O THR A 39 -4.624 -2.018 -5.719 1.00 0.00 O ATOM 531 CB THR A 39 -2.339 0.176 -5.230 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.513 1.201 -5.797 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.680 -1.180 -5.428 1.00 0.00 C ATOM 0 H THR A 39 -3.739 2.242 -5.373 1.00 0.00 H new ATOM 0 HA THR A 39 -3.637 0.018 -6.947 1.00 0.00 H new ATOM 0 HB THR A 39 -2.455 0.352 -4.161 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.209 1.806 -5.088 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.695 -1.177 -4.962 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.296 -1.954 -4.971 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.576 -1.382 -6.494 1.00 0.00 H new ATOM 541 N LEU A 40 -5.308 -0.523 -4.182 1.00 0.00 N ATOM 542 CA LEU A 40 -6.175 -1.470 -3.488 1.00 0.00 C ATOM 543 C LEU A 40 -6.813 -2.446 -4.471 1.00 0.00 C ATOM 544 O LEU A 40 -7.378 -2.040 -5.486 1.00 0.00 O ATOM 545 CB LEU A 40 -7.263 -0.722 -2.715 1.00 0.00 C ATOM 546 CG LEU A 40 -7.792 -1.418 -1.461 1.00 0.00 C ATOM 547 CD1 LEU A 40 -8.830 -0.549 -0.767 1.00 0.00 C ATOM 548 CD2 LEU A 40 -8.380 -2.777 -1.811 1.00 0.00 C ATOM 0 H LEU A 40 -5.300 0.414 -3.780 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.564 -2.038 -2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.871 0.254 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.101 -0.543 -3.388 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.958 -1.572 -0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.196 -1.060 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.377 0.400 -0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.662 -0.363 -1.446 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.751 -3.257 -0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.201 -2.647 -2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.609 -3.402 -2.263 1.00 0.00 H new ATOM 560 N TRP A 41 -6.718 -3.734 -4.162 1.00 0.00 N ATOM 561 CA TRP A 41 -7.288 -4.769 -5.018 1.00 0.00 C ATOM 562 C TRP A 41 -8.622 -4.317 -5.603 1.00 0.00 C ATOM 563 O TRP A 41 -8.752 -4.154 -6.816 1.00 0.00 O ATOM 564 CB TRP A 41 -7.477 -6.066 -4.228 1.00 0.00 C ATOM 565 CG TRP A 41 -6.190 -6.778 -3.939 1.00 0.00 C ATOM 566 CD1 TRP A 41 -5.708 -7.132 -2.712 1.00 0.00 C ATOM 567 CD2 TRP A 41 -5.222 -7.220 -4.897 1.00 0.00 C ATOM 568 NE1 TRP A 41 -4.497 -7.769 -2.849 1.00 0.00 N ATOM 569 CE2 TRP A 41 -4.178 -7.836 -4.179 1.00 0.00 C ATOM 570 CE3 TRP A 41 -5.137 -7.157 -6.290 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -3.064 -8.383 -4.810 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -4.030 -7.701 -6.914 1.00 0.00 C ATOM 573 CH2 TRP A 41 -3.006 -8.308 -6.176 1.00 0.00 C ATOM 0 H TRP A 41 -6.252 -4.087 -3.326 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.594 -4.950 -5.839 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.978 -5.840 -3.287 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.134 -6.731 -4.788 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -6.204 -6.940 -1.772 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.929 -8.133 -2.084 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -5.922 -6.692 -6.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.273 -8.850 -4.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -3.953 -7.657 -7.990 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -2.155 -8.725 -6.694 1.00 0.00 H new ATOM 584 N GLU A 42 -9.608 -4.118 -4.735 1.00 0.00 N ATOM 585 CA GLU A 42 -10.931 -3.685 -5.168 1.00 0.00 C ATOM 586 C GLU A 42 -10.978 -2.170 -5.342 1.00 0.00 C ATOM 587 O GLU A 42 -10.613 -1.419 -4.438 1.00 0.00 O ATOM 588 CB GLU A 42 -11.993 -4.127 -4.160 1.00 0.00 C ATOM 589 CG GLU A 42 -11.727 -3.643 -2.744 1.00 0.00 C ATOM 590 CD GLU A 42 -12.825 -4.039 -1.776 1.00 0.00 C ATOM 591 OE1 GLU A 42 -14.005 -3.758 -2.071 1.00 0.00 O ATOM 592 OE2 GLU A 42 -12.503 -4.631 -0.725 1.00 0.00 O ATOM 0 H GLU A 42 -9.516 -4.250 -3.728 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.140 -4.151 -6.131 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -12.966 -3.758 -4.484 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.050 -5.216 -4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.778 -4.051 -2.397 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.625 -2.558 -2.748 1.00 0.00 H new ATOM 599 N ALA A 43 -11.432 -1.728 -6.511 1.00 0.00 N ATOM 600 CA ALA A 43 -11.529 -0.304 -6.803 1.00 0.00 C ATOM 601 C ALA A 43 -12.915 0.056 -7.327 1.00 0.00 C ATOM 602 O ALA A 43 -13.136 0.116 -8.537 1.00 0.00 O ATOM 603 CB ALA A 43 -10.461 0.103 -7.807 1.00 0.00 C ATOM 0 H ALA A 43 -11.738 -2.336 -7.270 1.00 0.00 H new ATOM 0 HA ALA A 43 -11.367 0.244 -5.875 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.545 1.169 -8.016 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.474 -0.109 -7.395 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.597 -0.459 -8.731 1.00 0.00 H new ATOM 609 N TYR A 44 -13.846 0.295 -6.409 1.00 0.00 N ATOM 610 CA TYR A 44 -15.211 0.645 -6.780 1.00 0.00 C ATOM 611 C TYR A 44 -15.224 1.643 -7.934 1.00 0.00 C ATOM 612 O TYR A 44 -14.720 2.760 -7.810 1.00 0.00 O ATOM 613 CB TYR A 44 -15.954 1.230 -5.577 1.00 0.00 C ATOM 614 CG TYR A 44 -15.813 2.731 -5.450 1.00 0.00 C ATOM 615 CD1 TYR A 44 -16.690 3.587 -6.104 1.00 0.00 C ATOM 616 CD2 TYR A 44 -14.805 3.290 -4.677 1.00 0.00 C ATOM 617 CE1 TYR A 44 -16.565 4.959 -5.992 1.00 0.00 C ATOM 618 CE2 TYR A 44 -14.673 4.660 -4.558 1.00 0.00 C ATOM 619 CZ TYR A 44 -15.555 5.490 -5.216 1.00 0.00 C ATOM 620 OH TYR A 44 -15.428 6.856 -5.101 1.00 0.00 O ATOM 0 H TYR A 44 -13.680 0.253 -5.404 1.00 0.00 H new ATOM 0 HA TYR A 44 -15.717 -0.264 -7.105 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -17.012 0.978 -5.656 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -15.582 0.760 -4.667 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -17.483 3.174 -6.710 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -14.112 2.643 -4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -17.253 5.611 -6.509 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -13.883 5.079 -3.952 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.668 7.066 -4.519 1.00 0.00 H new ATOM 630 N SER A 45 -15.805 1.232 -9.057 1.00 0.00 N ATOM 631 CA SER A 45 -15.881 2.088 -10.236 1.00 0.00 C ATOM 632 C SER A 45 -17.134 2.959 -10.194 1.00 0.00 C ATOM 633 O SER A 45 -17.978 2.810 -9.312 1.00 0.00 O ATOM 634 CB SER A 45 -15.878 1.239 -11.508 1.00 0.00 C ATOM 635 OG SER A 45 -15.668 2.043 -12.656 1.00 0.00 O ATOM 0 H SER A 45 -16.230 0.312 -9.175 1.00 0.00 H new ATOM 0 HA SER A 45 -15.007 2.739 -10.240 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.096 0.482 -11.442 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.827 0.710 -11.599 1.00 0.00 H new ATOM 0 HG SER A 45 -15.669 1.477 -13.456 1.00 0.00 H new ATOM 641 N GLY A 46 -17.246 3.869 -11.157 1.00 0.00 N ATOM 642 CA GLY A 46 -18.396 4.751 -11.213 1.00 0.00 C ATOM 643 C GLY A 46 -18.293 5.902 -10.233 1.00 0.00 C ATOM 644 O GLY A 46 -19.047 5.990 -9.263 1.00 0.00 O ATOM 0 H GLY A 46 -16.561 4.011 -11.899 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -18.498 5.147 -12.224 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -19.299 4.179 -11.002 1.00 0.00 H new ATOM 648 N PRO A 47 -17.339 6.813 -10.480 1.00 0.00 N ATOM 649 CA PRO A 47 -17.116 7.980 -9.622 1.00 0.00 C ATOM 650 C PRO A 47 -18.248 8.996 -9.722 1.00 0.00 C ATOM 651 O PRO A 47 -19.054 8.954 -10.651 1.00 0.00 O ATOM 652 CB PRO A 47 -15.814 8.574 -10.165 1.00 0.00 C ATOM 653 CG PRO A 47 -15.755 8.127 -11.584 1.00 0.00 C ATOM 654 CD PRO A 47 -16.405 6.771 -11.619 1.00 0.00 C ATOM 0 HA PRO A 47 -17.070 7.709 -8.567 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -15.815 9.662 -10.093 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.951 8.218 -9.602 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -16.278 8.827 -12.236 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -14.724 8.075 -11.934 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -16.926 6.599 -12.561 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -15.673 5.971 -11.509 1.00 0.00 H new ATOM 662 N SER A 48 -18.303 9.909 -8.757 1.00 0.00 N ATOM 663 CA SER A 48 -19.339 10.936 -8.734 1.00 0.00 C ATOM 664 C SER A 48 -18.781 12.259 -8.221 1.00 0.00 C ATOM 665 O SER A 48 -17.973 12.287 -7.293 1.00 0.00 O ATOM 666 CB SER A 48 -20.510 10.489 -7.857 1.00 0.00 C ATOM 667 OG SER A 48 -21.646 11.309 -8.066 1.00 0.00 O ATOM 0 H SER A 48 -17.643 9.959 -7.981 1.00 0.00 H new ATOM 0 HA SER A 48 -19.693 11.083 -9.754 1.00 0.00 H new ATOM 0 HB2 SER A 48 -20.760 9.452 -8.080 1.00 0.00 H new ATOM 0 HB3 SER A 48 -20.218 10.528 -6.808 1.00 0.00 H new ATOM 0 HG SER A 48 -22.381 11.001 -7.495 1.00 0.00 H new ATOM 673 N SER A 49 -19.220 13.356 -8.832 1.00 0.00 N ATOM 674 CA SER A 49 -18.762 14.684 -8.440 1.00 0.00 C ATOM 675 C SER A 49 -19.070 14.953 -6.970 1.00 0.00 C ATOM 676 O SER A 49 -20.141 15.452 -6.630 1.00 0.00 O ATOM 677 CB SER A 49 -19.422 15.752 -9.315 1.00 0.00 C ATOM 678 OG SER A 49 -20.831 15.596 -9.335 1.00 0.00 O ATOM 0 H SER A 49 -19.892 13.351 -9.600 1.00 0.00 H new ATOM 0 HA SER A 49 -17.682 14.725 -8.580 1.00 0.00 H new ATOM 0 HB2 SER A 49 -19.168 16.743 -8.939 1.00 0.00 H new ATOM 0 HB3 SER A 49 -19.031 15.687 -10.331 1.00 0.00 H new ATOM 0 HG SER A 49 -21.169 15.563 -8.416 1.00 0.00 H new ATOM 684 N GLY A 50 -18.120 14.617 -6.103 1.00 0.00 N ATOM 685 CA GLY A 50 -18.307 14.829 -4.679 1.00 0.00 C ATOM 686 C GLY A 50 -18.712 16.253 -4.353 1.00 0.00 C ATOM 687 O GLY A 50 -19.879 16.599 -4.530 1.00 0.00 O ATOM 0 H GLY A 50 -17.225 14.202 -6.361 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -19.070 14.144 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -17.382 14.588 -4.154 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.322 6.308 -7.422 1.00 0.00 ZN