USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=13 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 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 180:sc= 0 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= -6.46! C(o=-6.5!,f=-13!) USER MOD Single : A 10 HIS : no HD1:sc= -0.175 X(o=-0.17,f=-0.51) 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= -2.12! C(o=-2.1!,f=-3.3!) USER MOD Single : A 30 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.29) 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 -160:sc= 0 USER MOD Single : A 44 TYR OH : rot -107:sc= 0.467 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0228 USER MOD Single : A 48 SER OG : rot -61:sc= 0.237 USER MOD Single : A 49 SER OG : rot 180:sc= -0.339 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.513 14.330 20.578 1.00 0.00 N ATOM 2 CA GLY A 1 6.956 12.953 20.464 1.00 0.00 C ATOM 3 C GLY A 1 8.447 12.843 20.206 1.00 0.00 C ATOM 4 O GLY A 1 8.951 13.360 19.210 1.00 0.00 O ATOM 0 H1 GLY A 1 5.488 14.352 20.754 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.010 14.790 21.368 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.723 14.837 19.694 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.709 12.418 21.381 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.413 12.466 19.654 1.00 0.00 H new ATOM 8 N SER A 2 9.153 12.168 21.108 1.00 0.00 N ATOM 9 CA SER A 2 10.594 11.996 20.977 1.00 0.00 C ATOM 10 C SER A 2 10.985 10.531 21.145 1.00 0.00 C ATOM 11 O SER A 2 10.168 9.702 21.547 1.00 0.00 O ATOM 12 CB SER A 2 11.327 12.852 22.012 1.00 0.00 C ATOM 13 OG SER A 2 10.890 12.550 23.326 1.00 0.00 O ATOM 0 H SER A 2 8.750 11.732 21.937 1.00 0.00 H new ATOM 0 HA SER A 2 10.883 12.319 19.977 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.401 12.682 21.934 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.156 13.908 21.802 1.00 0.00 H new ATOM 0 HG SER A 2 11.375 13.109 23.969 1.00 0.00 H new ATOM 19 N SER A 3 12.239 10.219 20.832 1.00 0.00 N ATOM 20 CA SER A 3 12.738 8.854 20.943 1.00 0.00 C ATOM 21 C SER A 3 11.808 7.876 20.230 1.00 0.00 C ATOM 22 O SER A 3 11.523 6.792 20.736 1.00 0.00 O ATOM 23 CB SER A 3 12.881 8.459 22.414 1.00 0.00 C ATOM 24 OG SER A 3 13.971 9.131 23.018 1.00 0.00 O ATOM 0 H SER A 3 12.928 10.894 20.499 1.00 0.00 H new ATOM 0 HA SER A 3 13.717 8.811 20.466 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.961 8.697 22.949 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.025 7.381 22.492 1.00 0.00 H new ATOM 0 HG SER A 3 14.040 8.863 23.958 1.00 0.00 H new ATOM 30 N GLY A 4 11.338 8.269 19.050 1.00 0.00 N ATOM 31 CA GLY A 4 10.446 7.417 18.286 1.00 0.00 C ATOM 32 C GLY A 4 11.133 6.166 17.776 1.00 0.00 C ATOM 33 O GLY A 4 12.017 5.622 18.438 1.00 0.00 O ATOM 0 H GLY A 4 11.559 9.162 18.610 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.598 7.133 18.909 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.047 7.979 17.441 1.00 0.00 H new ATOM 37 N SER A 5 10.727 5.708 16.597 1.00 0.00 N ATOM 38 CA SER A 5 11.306 4.509 16.002 1.00 0.00 C ATOM 39 C SER A 5 10.987 4.435 14.512 1.00 0.00 C ATOM 40 O SER A 5 9.826 4.507 14.109 1.00 0.00 O ATOM 41 CB SER A 5 10.783 3.258 16.710 1.00 0.00 C ATOM 42 OG SER A 5 11.655 2.159 16.515 1.00 0.00 O ATOM 0 H SER A 5 9.999 6.149 16.034 1.00 0.00 H new ATOM 0 HA SER A 5 12.388 4.559 16.123 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.677 3.457 17.776 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.791 3.011 16.332 1.00 0.00 H new ATOM 0 HG SER A 5 11.299 1.373 16.979 1.00 0.00 H new ATOM 48 N SER A 6 12.028 4.287 13.697 1.00 0.00 N ATOM 49 CA SER A 6 11.861 4.206 12.251 1.00 0.00 C ATOM 50 C SER A 6 11.209 2.886 11.852 1.00 0.00 C ATOM 51 O SER A 6 11.727 1.810 12.150 1.00 0.00 O ATOM 52 CB SER A 6 13.213 4.353 11.551 1.00 0.00 C ATOM 53 OG SER A 6 13.582 5.716 11.433 1.00 0.00 O ATOM 0 H SER A 6 12.995 4.221 14.014 1.00 0.00 H new ATOM 0 HA SER A 6 11.208 5.022 11.939 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.977 3.814 12.112 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.164 3.899 10.561 1.00 0.00 H new ATOM 0 HG SER A 6 14.450 5.782 10.984 1.00 0.00 H new ATOM 59 N GLY A 7 10.068 2.977 11.176 1.00 0.00 N ATOM 60 CA GLY A 7 9.362 1.783 10.747 1.00 0.00 C ATOM 61 C GLY A 7 9.736 1.364 9.339 1.00 0.00 C ATOM 62 O GLY A 7 10.914 1.314 8.991 1.00 0.00 O ATOM 0 H GLY A 7 9.620 3.856 10.918 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.581 0.967 11.436 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.288 1.962 10.797 1.00 0.00 H new ATOM 66 N ASN A 8 8.728 1.059 8.527 1.00 0.00 N ATOM 67 CA ASN A 8 8.955 0.639 7.150 1.00 0.00 C ATOM 68 C ASN A 8 7.634 0.471 6.406 1.00 0.00 C ATOM 69 O ASN A 8 6.629 0.036 6.968 1.00 0.00 O ATOM 70 CB ASN A 8 9.743 -0.672 7.118 1.00 0.00 C ATOM 71 CG ASN A 8 9.738 -1.317 5.744 1.00 0.00 C ATOM 72 OD1 ASN A 8 8.689 -1.461 5.118 1.00 0.00 O ATOM 73 ND2 ASN A 8 10.915 -1.706 5.270 1.00 0.00 N ATOM 0 H ASN A 8 7.746 1.095 8.800 1.00 0.00 H new ATOM 0 HA ASN A 8 9.535 1.416 6.651 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.772 -0.482 7.423 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.318 -1.366 7.844 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.975 -2.145 4.351 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.760 -1.566 5.825 1.00 0.00 H new ATOM 80 N PRO A 9 7.634 0.824 5.112 1.00 0.00 N ATOM 81 CA PRO A 9 6.444 0.720 4.263 1.00 0.00 C ATOM 82 C PRO A 9 6.066 -0.728 3.970 1.00 0.00 C ATOM 83 O PRO A 9 6.800 -1.447 3.291 1.00 0.00 O ATOM 84 CB PRO A 9 6.863 1.434 2.976 1.00 0.00 C ATOM 85 CG PRO A 9 8.347 1.317 2.943 1.00 0.00 C ATOM 86 CD PRO A 9 8.797 1.350 4.377 1.00 0.00 C ATOM 0 HA PRO A 9 5.564 1.153 4.739 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.410 0.969 2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.548 2.478 2.982 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.655 0.390 2.459 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.790 2.135 2.376 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.683 0.735 4.534 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.050 2.361 4.696 1.00 0.00 H new ATOM 94 N HIS A 10 4.916 -1.151 4.486 1.00 0.00 N ATOM 95 CA HIS A 10 4.440 -2.514 4.278 1.00 0.00 C ATOM 96 C HIS A 10 4.442 -2.870 2.794 1.00 0.00 C ATOM 97 O HIS A 10 4.400 -1.990 1.934 1.00 0.00 O ATOM 98 CB HIS A 10 3.032 -2.678 4.851 1.00 0.00 C ATOM 99 CG HIS A 10 2.946 -2.395 6.319 1.00 0.00 C ATOM 100 ND1 HIS A 10 4.055 -2.164 7.108 1.00 0.00 N ATOM 101 CD2 HIS A 10 1.876 -2.304 7.143 1.00 0.00 C ATOM 102 CE1 HIS A 10 3.670 -1.945 8.352 1.00 0.00 C ATOM 103 NE2 HIS A 10 2.352 -2.024 8.400 1.00 0.00 N ATOM 0 H HIS A 10 4.297 -0.570 5.051 1.00 0.00 H new ATOM 0 HA HIS A 10 5.117 -3.192 4.797 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.353 -2.011 4.320 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.689 -3.696 4.665 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.840 -2.429 6.864 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.321 -1.737 9.188 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.781 -1.897 9.235 1.00 0.00 H new ATOM 111 N LEU A 11 4.494 -4.165 2.502 1.00 0.00 N ATOM 112 CA LEU A 11 4.503 -4.637 1.122 1.00 0.00 C ATOM 113 C LEU A 11 3.104 -5.054 0.680 1.00 0.00 C ATOM 114 O LEU A 11 2.760 -4.963 -0.500 1.00 0.00 O ATOM 115 CB LEU A 11 5.469 -5.814 0.971 1.00 0.00 C ATOM 116 CG LEU A 11 5.081 -7.099 1.704 1.00 0.00 C ATOM 117 CD1 LEU A 11 5.616 -8.317 0.966 1.00 0.00 C ATOM 118 CD2 LEU A 11 5.596 -7.072 3.136 1.00 0.00 C ATOM 0 H LEU A 11 4.531 -4.906 3.202 1.00 0.00 H new ATOM 0 HA LEU A 11 4.836 -3.817 0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.570 -6.041 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.451 -5.500 1.325 1.00 0.00 H new ATOM 0 HG LEU A 11 3.993 -7.165 1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.330 -9.222 1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.199 -8.345 -0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.703 -8.258 0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.311 -7.994 3.643 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.682 -6.982 3.130 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.164 -6.221 3.662 1.00 0.00 H new ATOM 130 N LEU A 12 2.298 -5.510 1.633 1.00 0.00 N ATOM 131 CA LEU A 12 0.934 -5.939 1.343 1.00 0.00 C ATOM 132 C LEU A 12 -0.069 -4.852 1.719 1.00 0.00 C ATOM 133 O LEU A 12 -1.153 -5.143 2.224 1.00 0.00 O ATOM 134 CB LEU A 12 0.614 -7.229 2.098 1.00 0.00 C ATOM 135 CG LEU A 12 0.485 -7.104 3.617 1.00 0.00 C ATOM 136 CD1 LEU A 12 -0.485 -8.142 4.158 1.00 0.00 C ATOM 137 CD2 LEU A 12 1.847 -7.247 4.281 1.00 0.00 C ATOM 0 H LEU A 12 2.566 -5.592 2.614 1.00 0.00 H new ATOM 0 HA LEU A 12 0.856 -6.124 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.319 -7.633 1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.394 -7.958 1.879 1.00 0.00 H new ATOM 0 HG LEU A 12 0.092 -6.114 3.849 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.564 -8.037 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.466 -7.993 3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.122 -9.141 3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.736 -7.155 5.362 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.268 -8.223 4.041 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.513 -6.465 3.917 1.00 0.00 H new ATOM 149 N VAL A 13 0.300 -3.601 1.466 1.00 0.00 N ATOM 150 CA VAL A 13 -0.569 -2.471 1.775 1.00 0.00 C ATOM 151 C VAL A 13 -0.808 -1.608 0.541 1.00 0.00 C ATOM 152 O VAL A 13 0.135 -1.194 -0.133 1.00 0.00 O ATOM 153 CB VAL A 13 0.026 -1.594 2.893 1.00 0.00 C ATOM 154 CG1 VAL A 13 1.299 -0.912 2.417 1.00 0.00 C ATOM 155 CG2 VAL A 13 -0.994 -0.569 3.364 1.00 0.00 C ATOM 0 H VAL A 13 1.194 -3.344 1.048 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.518 -2.886 2.115 1.00 0.00 H new ATOM 0 HB VAL A 13 0.281 -2.235 3.737 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.705 -0.297 3.220 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.032 -1.667 2.133 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.074 -0.282 1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.557 0.042 4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.281 0.069 2.528 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.875 -1.083 3.748 1.00 0.00 H new ATOM 165 N LYS A 14 -2.077 -1.342 0.249 1.00 0.00 N ATOM 166 CA LYS A 14 -2.442 -0.526 -0.903 1.00 0.00 C ATOM 167 C LYS A 14 -1.548 0.706 -1.003 1.00 0.00 C ATOM 168 O LYS A 14 -1.178 1.300 0.009 1.00 0.00 O ATOM 169 CB LYS A 14 -3.908 -0.100 -0.808 1.00 0.00 C ATOM 170 CG LYS A 14 -4.205 0.795 0.383 1.00 0.00 C ATOM 171 CD LYS A 14 -5.505 1.559 0.197 1.00 0.00 C ATOM 172 CE LYS A 14 -6.693 0.777 0.735 1.00 0.00 C ATOM 173 NZ LYS A 14 -6.876 0.985 2.199 1.00 0.00 N ATOM 0 H LYS A 14 -2.870 -1.680 0.794 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.303 -1.127 -1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.186 0.423 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.533 -0.991 -0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.264 0.190 1.288 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.385 1.499 0.523 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.440 2.520 0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.656 1.770 -0.862 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.597 1.082 0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.550 -0.285 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.695 0.436 2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.023 0.670 2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.038 1.995 2.389 1.00 0.00 H new ATOM 187 N TYR A 15 -1.207 1.085 -2.230 1.00 0.00 N ATOM 188 CA TYR A 15 -0.356 2.246 -2.462 1.00 0.00 C ATOM 189 C TYR A 15 -0.711 2.927 -3.780 1.00 0.00 C ATOM 190 O TYR A 15 -1.497 2.405 -4.570 1.00 0.00 O ATOM 191 CB TYR A 15 1.116 1.833 -2.469 1.00 0.00 C ATOM 192 CG TYR A 15 1.567 1.224 -3.777 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.950 0.089 -4.288 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.612 1.783 -4.503 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.359 -0.471 -5.483 1.00 0.00 C ATOM 196 CE2 TYR A 15 3.028 1.231 -5.699 1.00 0.00 C ATOM 197 CZ TYR A 15 2.399 0.103 -6.185 1.00 0.00 C ATOM 198 OH TYR A 15 2.808 -0.451 -7.376 1.00 0.00 O ATOM 0 H TYR A 15 -1.507 0.605 -3.079 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.523 2.955 -1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.731 2.707 -2.253 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.288 1.116 -1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.136 -0.364 -3.741 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.108 2.665 -4.125 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.867 -1.353 -5.866 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.841 1.680 -6.251 1.00 0.00 H new ATOM 0 HH TYR A 15 3.550 0.074 -7.743 1.00 0.00 H new ATOM 208 N HIS A 16 -0.126 4.098 -4.010 1.00 0.00 N ATOM 209 CA HIS A 16 -0.378 4.853 -5.233 1.00 0.00 C ATOM 210 C HIS A 16 0.695 4.566 -6.279 1.00 0.00 C ATOM 211 O HIS A 16 1.861 4.918 -6.099 1.00 0.00 O ATOM 212 CB HIS A 16 -0.427 6.351 -4.932 1.00 0.00 C ATOM 213 CG HIS A 16 -1.773 6.827 -4.478 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.905 6.741 -5.262 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.164 7.395 -3.315 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.934 7.237 -4.599 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.512 7.640 -3.414 1.00 0.00 N ATOM 0 H HIS A 16 0.526 4.545 -3.366 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.342 4.539 -5.632 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.310 6.583 -4.163 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.138 6.903 -5.827 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.534 7.615 -2.466 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.948 7.302 -4.964 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.092 8.064 -2.690 1.00 0.00 H new ATOM 225 N SER A 17 0.294 3.926 -7.372 1.00 0.00 N ATOM 226 CA SER A 17 1.221 3.588 -8.445 1.00 0.00 C ATOM 227 C SER A 17 1.444 4.783 -9.366 1.00 0.00 C ATOM 228 O SER A 17 1.497 4.639 -10.588 1.00 0.00 O ATOM 229 CB SER A 17 0.693 2.400 -9.250 1.00 0.00 C ATOM 230 OG SER A 17 -0.506 2.736 -9.927 1.00 0.00 O ATOM 0 H SER A 17 -0.668 3.631 -7.538 1.00 0.00 H new ATOM 0 HA SER A 17 2.175 3.315 -7.994 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.445 2.083 -9.972 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.514 1.556 -8.584 1.00 0.00 H new ATOM 0 HG SER A 17 -0.823 1.961 -10.436 1.00 0.00 H new ATOM 236 N GLY A 18 1.574 5.966 -8.772 1.00 0.00 N ATOM 237 CA GLY A 18 1.789 7.169 -9.553 1.00 0.00 C ATOM 238 C GLY A 18 2.293 8.324 -8.712 1.00 0.00 C ATOM 239 O GLY A 18 2.560 8.164 -7.521 1.00 0.00 O ATOM 0 H GLY A 18 1.534 6.112 -7.763 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.507 6.960 -10.346 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.855 7.456 -10.037 1.00 0.00 H new ATOM 243 N PHE A 19 2.426 9.493 -9.331 1.00 0.00 N ATOM 244 CA PHE A 19 2.904 10.680 -8.632 1.00 0.00 C ATOM 245 C PHE A 19 1.855 11.788 -8.661 1.00 0.00 C ATOM 246 O PHE A 19 0.965 11.792 -9.511 1.00 0.00 O ATOM 247 CB PHE A 19 4.207 11.177 -9.260 1.00 0.00 C ATOM 248 CG PHE A 19 5.271 10.121 -9.351 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.968 9.723 -8.222 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.574 9.527 -10.565 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.947 8.751 -8.304 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.552 8.555 -10.653 1.00 0.00 C ATOM 253 CZ PHE A 19 7.239 8.166 -9.520 1.00 0.00 C ATOM 0 H PHE A 19 2.209 9.643 -10.316 1.00 0.00 H new ATOM 0 HA PHE A 19 3.091 10.409 -7.593 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.997 11.557 -10.260 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.587 12.014 -8.674 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.744 10.177 -7.268 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.039 9.827 -11.454 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.484 8.449 -7.417 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.779 8.100 -11.606 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.003 7.406 -9.585 1.00 0.00 H new ATOM 263 N PHE A 20 1.969 12.726 -7.727 1.00 0.00 N ATOM 264 CA PHE A 20 1.030 13.839 -7.644 1.00 0.00 C ATOM 265 C PHE A 20 1.564 15.057 -8.392 1.00 0.00 C ATOM 266 O PHE A 20 2.437 15.771 -7.898 1.00 0.00 O ATOM 267 CB PHE A 20 0.764 14.201 -6.181 1.00 0.00 C ATOM 268 CG PHE A 20 -0.233 15.312 -6.010 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.593 15.050 -6.040 1.00 0.00 C ATOM 270 CD2 PHE A 20 0.190 16.618 -5.822 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.513 16.069 -5.883 1.00 0.00 C ATOM 272 CE2 PHE A 20 -0.726 17.641 -5.664 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.079 17.367 -5.695 1.00 0.00 C ATOM 0 H PHE A 20 2.702 12.738 -7.017 1.00 0.00 H new ATOM 0 HA PHE A 20 0.095 13.529 -8.110 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.404 13.316 -5.656 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.703 14.491 -5.710 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.938 14.037 -6.188 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.247 16.839 -5.799 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.570 15.851 -5.907 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.383 18.655 -5.516 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.796 18.165 -5.573 1.00 0.00 H new ATOM 283 N VAL A 21 1.032 15.289 -9.589 1.00 0.00 N ATOM 284 CA VAL A 21 1.454 16.420 -10.406 1.00 0.00 C ATOM 285 C VAL A 21 0.251 17.184 -10.949 1.00 0.00 C ATOM 286 O VAL A 21 -0.730 16.584 -11.391 1.00 0.00 O ATOM 287 CB VAL A 21 2.334 15.964 -11.585 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.832 17.163 -12.376 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.499 15.123 -11.086 1.00 0.00 C ATOM 0 H VAL A 21 0.309 14.709 -10.013 1.00 0.00 H new ATOM 0 HA VAL A 21 2.037 17.077 -9.761 1.00 0.00 H new ATOM 0 HB VAL A 21 1.729 15.347 -12.250 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.452 16.820 -13.205 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.981 17.721 -12.766 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.421 17.809 -11.725 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.110 14.809 -11.932 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.106 15.713 -10.399 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.117 14.243 -10.568 1.00 0.00 H new ATOM 299 N ASP A 22 0.334 18.509 -10.915 1.00 0.00 N ATOM 300 CA ASP A 22 -0.747 19.356 -11.405 1.00 0.00 C ATOM 301 C ASP A 22 -1.923 19.353 -10.435 1.00 0.00 C ATOM 302 O ASP A 22 -3.082 19.334 -10.846 1.00 0.00 O ATOM 303 CB ASP A 22 -1.208 18.883 -12.785 1.00 0.00 C ATOM 304 CG ASP A 22 -1.815 20.002 -13.608 1.00 0.00 C ATOM 305 OD1 ASP A 22 -1.421 21.170 -13.403 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.683 19.712 -14.457 1.00 0.00 O ATOM 0 H ASP A 22 1.139 19.020 -10.553 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.368 20.375 -11.485 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.360 18.460 -13.323 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.941 18.085 -12.666 1.00 0.00 H new ATOM 311 N GLY A 23 -1.616 19.370 -9.140 1.00 0.00 N ATOM 312 CA GLY A 23 -2.659 19.368 -8.131 1.00 0.00 C ATOM 313 C GLY A 23 -3.552 18.147 -8.223 1.00 0.00 C ATOM 314 O GLY A 23 -4.745 18.218 -7.931 1.00 0.00 O ATOM 0 H GLY A 23 -0.664 19.385 -8.773 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.203 19.407 -7.142 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.266 20.267 -8.238 1.00 0.00 H new ATOM 318 N LYS A 24 -2.974 17.022 -8.629 1.00 0.00 N ATOM 319 CA LYS A 24 -3.724 15.779 -8.760 1.00 0.00 C ATOM 320 C LYS A 24 -2.789 14.603 -9.020 1.00 0.00 C ATOM 321 O LYS A 24 -1.595 14.788 -9.258 1.00 0.00 O ATOM 322 CB LYS A 24 -4.745 15.891 -9.894 1.00 0.00 C ATOM 323 CG LYS A 24 -4.120 15.876 -11.278 1.00 0.00 C ATOM 324 CD LYS A 24 -5.171 16.024 -12.366 1.00 0.00 C ATOM 325 CE LYS A 24 -4.560 16.520 -13.667 1.00 0.00 C ATOM 326 NZ LYS A 24 -5.576 16.630 -14.751 1.00 0.00 N ATOM 0 H LYS A 24 -1.987 16.946 -8.873 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.250 15.602 -7.822 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.454 15.067 -9.816 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.313 16.813 -9.771 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.394 16.685 -11.359 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.575 14.943 -11.422 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.659 15.064 -12.535 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.942 16.720 -12.036 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.097 17.493 -13.503 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.768 15.839 -13.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.120 16.971 -15.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.000 15.696 -14.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.319 17.299 -14.464 1.00 0.00 H new ATOM 340 N PHE A 25 -3.337 13.394 -8.973 1.00 0.00 N ATOM 341 CA PHE A 25 -2.551 12.187 -9.205 1.00 0.00 C ATOM 342 C PHE A 25 -2.549 11.815 -10.684 1.00 0.00 C ATOM 343 O PHE A 25 -3.250 12.427 -11.491 1.00 0.00 O ATOM 344 CB PHE A 25 -3.104 11.026 -8.375 1.00 0.00 C ATOM 345 CG PHE A 25 -2.899 11.194 -6.897 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.703 10.825 -6.304 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.904 11.720 -6.100 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.510 10.979 -4.944 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.717 11.876 -4.740 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.519 11.504 -4.161 1.00 0.00 C ATOM 0 H PHE A 25 -4.323 13.223 -8.776 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.524 12.387 -8.898 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.170 10.922 -8.576 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.627 10.100 -8.697 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.911 10.412 -6.912 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.843 12.011 -6.547 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.572 10.689 -4.495 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.507 12.289 -4.130 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.372 11.624 -3.098 1.00 0.00 H new ATOM 360 N LEU A 26 -1.756 10.808 -11.034 1.00 0.00 N ATOM 361 CA LEU A 26 -1.660 10.353 -12.416 1.00 0.00 C ATOM 362 C LEU A 26 -2.019 8.875 -12.529 1.00 0.00 C ATOM 363 O LEU A 26 -2.454 8.408 -13.583 1.00 0.00 O ATOM 364 CB LEU A 26 -0.248 10.589 -12.956 1.00 0.00 C ATOM 365 CG LEU A 26 0.326 11.989 -12.740 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.761 12.061 -13.240 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.536 13.033 -13.436 1.00 0.00 C ATOM 0 H LEU A 26 -1.170 10.291 -10.379 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.370 10.927 -13.011 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.423 9.867 -12.491 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.250 10.379 -14.026 1.00 0.00 H new ATOM 0 HG LEU A 26 0.324 12.200 -11.671 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.153 13.065 -13.078 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.372 11.341 -12.696 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.787 11.829 -14.305 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.112 14.024 -13.271 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.567 12.825 -14.505 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.547 12.999 -13.030 1.00 0.00 H new ATOM 379 N CYS A 27 -1.836 8.141 -11.436 1.00 0.00 N ATOM 380 CA CYS A 27 -2.141 6.716 -11.410 1.00 0.00 C ATOM 381 C CYS A 27 -3.646 6.485 -11.320 1.00 0.00 C ATOM 382 O CYS A 27 -4.194 5.617 -12.001 1.00 0.00 O ATOM 383 CB CYS A 27 -1.438 6.044 -10.229 1.00 0.00 C ATOM 384 SG CYS A 27 -1.514 6.997 -8.679 1.00 0.00 S ATOM 0 H CYS A 27 -1.477 8.511 -10.556 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.778 6.274 -12.338 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.886 5.064 -10.063 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.393 5.877 -10.489 1.00 0.00 H new ATOM 389 N CYS A 28 -4.310 7.265 -10.473 1.00 0.00 N ATOM 390 CA CYS A 28 -5.751 7.146 -10.292 1.00 0.00 C ATOM 391 C CYS A 28 -6.466 8.406 -10.773 1.00 0.00 C ATOM 392 O CYS A 28 -7.656 8.374 -11.086 1.00 0.00 O ATOM 393 CB CYS A 28 -6.083 6.889 -8.820 1.00 0.00 C ATOM 394 SG CYS A 28 -4.983 7.749 -7.650 1.00 0.00 S ATOM 0 H CYS A 28 -3.872 7.987 -9.901 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.098 6.302 -10.888 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.111 7.199 -8.631 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.033 5.817 -8.629 1.00 0.00 H new ATOM 399 N GLN A 29 -5.730 9.511 -10.830 1.00 0.00 N ATOM 400 CA GLN A 29 -6.294 10.782 -11.273 1.00 0.00 C ATOM 401 C GLN A 29 -7.495 11.172 -10.416 1.00 0.00 C ATOM 402 O GLN A 29 -8.527 11.596 -10.936 1.00 0.00 O ATOM 403 CB GLN A 29 -6.707 10.696 -12.743 1.00 0.00 C ATOM 404 CG GLN A 29 -5.550 10.401 -13.683 1.00 0.00 C ATOM 405 CD GLN A 29 -4.869 11.661 -14.182 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.409 12.761 -14.063 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.677 11.506 -14.745 1.00 0.00 N ATOM 0 H GLN A 29 -4.743 9.553 -10.576 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.528 11.549 -11.163 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.462 9.918 -12.855 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.172 11.637 -13.037 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.819 9.776 -13.169 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.916 9.828 -14.535 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.267 10.575 -14.823 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.171 12.318 -15.100 1.00 0.00 H new ATOM 416 N GLN A 30 -7.353 11.025 -9.103 1.00 0.00 N ATOM 417 CA GLN A 30 -8.427 11.361 -8.176 1.00 0.00 C ATOM 418 C GLN A 30 -8.433 12.855 -7.871 1.00 0.00 C ATOM 419 O GLN A 30 -7.589 13.603 -8.362 1.00 0.00 O ATOM 420 CB GLN A 30 -8.278 10.564 -6.879 1.00 0.00 C ATOM 421 CG GLN A 30 -8.822 9.147 -6.970 1.00 0.00 C ATOM 422 CD GLN A 30 -9.244 8.597 -5.622 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.966 9.251 -4.869 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.795 7.387 -5.309 1.00 0.00 N ATOM 0 H GLN A 30 -6.505 10.675 -8.657 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.375 11.100 -8.647 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.223 10.523 -6.607 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.794 11.092 -6.077 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.676 9.132 -7.648 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.061 8.497 -7.402 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.199 6.879 -5.963 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.046 6.965 -4.415 1.00 0.00 H new ATOM 433 N SER A 31 -9.393 13.283 -7.056 1.00 0.00 N ATOM 434 CA SER A 31 -9.513 14.689 -6.688 1.00 0.00 C ATOM 435 C SER A 31 -8.880 14.949 -5.325 1.00 0.00 C ATOM 436 O SER A 31 -8.034 15.832 -5.179 1.00 0.00 O ATOM 437 CB SER A 31 -10.984 15.109 -6.669 1.00 0.00 C ATOM 438 OG SER A 31 -11.110 16.519 -6.604 1.00 0.00 O ATOM 0 H SER A 31 -10.098 12.676 -6.638 1.00 0.00 H new ATOM 0 HA SER A 31 -8.983 15.281 -7.434 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.483 14.737 -7.563 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.484 14.656 -5.813 1.00 0.00 H new ATOM 0 HG SER A 31 -12.059 16.763 -6.595 1.00 0.00 H new ATOM 444 N CYS A 32 -9.296 14.174 -4.328 1.00 0.00 N ATOM 445 CA CYS A 32 -8.772 14.320 -2.976 1.00 0.00 C ATOM 446 C CYS A 32 -7.259 14.124 -2.955 1.00 0.00 C ATOM 447 O CYS A 32 -6.731 13.210 -3.589 1.00 0.00 O ATOM 448 CB CYS A 32 -9.441 13.314 -2.037 1.00 0.00 C ATOM 449 SG CYS A 32 -11.157 13.736 -1.596 1.00 0.00 S ATOM 0 H CYS A 32 -9.995 13.438 -4.432 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.994 15.331 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.429 12.331 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.851 13.237 -1.124 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.637 12.826 -0.802 1.00 0.00 H new ATOM 454 N LYS A 33 -6.566 14.989 -2.222 1.00 0.00 N ATOM 455 CA LYS A 33 -5.114 14.912 -2.115 1.00 0.00 C ATOM 456 C LYS A 33 -4.693 13.701 -1.290 1.00 0.00 C ATOM 457 O LYS A 33 -3.831 12.926 -1.704 1.00 0.00 O ATOM 458 CB LYS A 33 -4.560 16.191 -1.484 1.00 0.00 C ATOM 459 CG LYS A 33 -4.612 17.397 -2.407 1.00 0.00 C ATOM 460 CD LYS A 33 -3.776 18.546 -1.870 1.00 0.00 C ATOM 461 CE LYS A 33 -2.310 18.391 -2.245 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.410 19.002 -1.230 1.00 0.00 N ATOM 0 H LYS A 33 -6.987 15.752 -1.693 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.706 14.804 -3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.124 16.413 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.527 16.019 -1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.252 17.115 -3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.646 17.722 -2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.156 19.489 -2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.872 18.592 -0.785 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.072 17.332 -2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.132 18.856 -3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.420 18.875 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.619 20.017 -1.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.561 18.541 -0.310 1.00 0.00 H new ATOM 476 N ALA A 34 -5.306 13.545 -0.122 1.00 0.00 N ATOM 477 CA ALA A 34 -4.997 12.426 0.760 1.00 0.00 C ATOM 478 C ALA A 34 -5.803 11.188 0.381 1.00 0.00 C ATOM 479 O ALA A 34 -6.280 10.457 1.248 1.00 0.00 O ATOM 480 CB ALA A 34 -5.261 12.807 2.210 1.00 0.00 C ATOM 0 H ALA A 34 -6.020 14.179 0.236 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.940 12.188 0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.026 11.962 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.636 13.657 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.311 13.075 2.330 1.00 0.00 H new ATOM 486 N ALA A 35 -5.951 10.960 -0.920 1.00 0.00 N ATOM 487 CA ALA A 35 -6.698 9.810 -1.414 1.00 0.00 C ATOM 488 C ALA A 35 -5.995 8.504 -1.057 1.00 0.00 C ATOM 489 O ALA A 35 -4.769 8.435 -0.966 1.00 0.00 O ATOM 490 CB ALA A 35 -6.890 9.913 -2.919 1.00 0.00 C ATOM 0 H ALA A 35 -5.563 11.557 -1.651 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.676 9.809 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.449 9.048 -3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.442 10.823 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.917 9.942 -3.409 1.00 0.00 H new ATOM 496 N PRO A 36 -6.787 7.443 -0.847 1.00 0.00 N ATOM 497 CA PRO A 36 -6.263 6.119 -0.496 1.00 0.00 C ATOM 498 C PRO A 36 -5.525 5.463 -1.658 1.00 0.00 C ATOM 499 O PRO A 36 -5.727 5.821 -2.817 1.00 0.00 O ATOM 500 CB PRO A 36 -7.521 5.322 -0.142 1.00 0.00 C ATOM 501 CG PRO A 36 -8.619 5.994 -0.892 1.00 0.00 C ATOM 502 CD PRO A 36 -8.258 7.452 -0.938 1.00 0.00 C ATOM 0 HA PRO A 36 -5.533 6.169 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.423 4.277 -0.436 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.709 5.335 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.713 5.583 -1.897 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.578 5.845 -0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.601 7.922 -1.860 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.708 8.004 -0.113 1.00 0.00 H new ATOM 510 N GLY A 37 -4.668 4.498 -1.337 1.00 0.00 N ATOM 511 CA GLY A 37 -3.913 3.806 -2.365 1.00 0.00 C ATOM 512 C GLY A 37 -4.806 3.143 -3.395 1.00 0.00 C ATOM 513 O GLY A 37 -5.238 2.005 -3.212 1.00 0.00 O ATOM 0 H GLY A 37 -4.483 4.184 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.252 4.514 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.279 3.052 -1.899 1.00 0.00 H new ATOM 517 N CYS A 38 -5.087 3.857 -4.480 1.00 0.00 N ATOM 518 CA CYS A 38 -5.937 3.333 -5.542 1.00 0.00 C ATOM 519 C CYS A 38 -5.638 1.859 -5.802 1.00 0.00 C ATOM 520 O CYS A 38 -6.549 1.039 -5.909 1.00 0.00 O ATOM 521 CB CYS A 38 -5.738 4.139 -6.827 1.00 0.00 C ATOM 522 SG CYS A 38 -3.999 4.300 -7.342 1.00 0.00 S ATOM 0 H CYS A 38 -4.738 4.801 -4.647 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.975 3.424 -5.220 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.301 3.666 -7.631 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.158 5.135 -6.687 1.00 0.00 H new ATOM 527 N THR A 39 -4.354 1.531 -5.900 1.00 0.00 N ATOM 528 CA THR A 39 -3.933 0.157 -6.147 1.00 0.00 C ATOM 529 C THR A 39 -4.134 -0.710 -4.911 1.00 0.00 C ATOM 530 O THR A 39 -3.195 -0.956 -4.153 1.00 0.00 O ATOM 531 CB THR A 39 -2.454 0.090 -6.573 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.234 0.925 -7.716 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.048 -1.339 -6.897 1.00 0.00 C ATOM 0 H THR A 39 -3.587 2.198 -5.812 1.00 0.00 H new ATOM 0 HA THR A 39 -4.554 -0.223 -6.958 1.00 0.00 H new ATOM 0 HB THR A 39 -1.844 0.445 -5.742 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.410 0.649 -8.169 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.000 -1.361 -7.195 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.188 -1.966 -6.016 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.665 -1.717 -7.712 1.00 0.00 H new ATOM 541 N LEU A 40 -5.363 -1.173 -4.712 1.00 0.00 N ATOM 542 CA LEU A 40 -5.688 -2.015 -3.566 1.00 0.00 C ATOM 543 C LEU A 40 -4.753 -3.219 -3.491 1.00 0.00 C ATOM 544 O LEU A 40 -3.869 -3.382 -4.334 1.00 0.00 O ATOM 545 CB LEU A 40 -7.140 -2.488 -3.651 1.00 0.00 C ATOM 546 CG LEU A 40 -8.195 -1.518 -3.115 1.00 0.00 C ATOM 547 CD1 LEU A 40 -8.012 -1.303 -1.621 1.00 0.00 C ATOM 548 CD2 LEU A 40 -8.127 -0.193 -3.860 1.00 0.00 C ATOM 0 H LEU A 40 -6.151 -0.979 -5.330 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.558 -1.420 -2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.370 -2.704 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.228 -3.427 -3.105 1.00 0.00 H new ATOM 0 HG LEU A 40 -9.180 -1.954 -3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.771 -0.610 -1.257 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.112 -2.256 -1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.022 -0.888 -1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.884 0.485 -3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.140 0.249 -3.727 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.309 -0.363 -4.921 1.00 0.00 H new ATOM 560 N TRP A 41 -4.955 -4.056 -2.482 1.00 0.00 N ATOM 561 CA TRP A 41 -4.131 -5.246 -2.300 1.00 0.00 C ATOM 562 C TRP A 41 -4.817 -6.478 -2.877 1.00 0.00 C ATOM 563 O TRP A 41 -4.669 -7.583 -2.358 1.00 0.00 O ATOM 564 CB TRP A 41 -3.832 -5.461 -0.815 1.00 0.00 C ATOM 565 CG TRP A 41 -4.917 -4.958 0.089 1.00 0.00 C ATOM 566 CD1 TRP A 41 -4.812 -3.968 1.023 1.00 0.00 C ATOM 567 CD2 TRP A 41 -6.270 -5.423 0.144 1.00 0.00 C ATOM 568 NE1 TRP A 41 -6.018 -3.789 1.656 1.00 0.00 N ATOM 569 CE2 TRP A 41 -6.930 -4.668 1.134 1.00 0.00 C ATOM 570 CE3 TRP A 41 -6.990 -6.401 -0.549 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -8.272 -4.864 1.448 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -8.322 -6.594 -0.236 1.00 0.00 C ATOM 573 CH2 TRP A 41 -8.952 -5.828 0.755 1.00 0.00 C ATOM 0 H TRP A 41 -5.682 -3.934 -1.777 1.00 0.00 H new ATOM 0 HA TRP A 41 -3.193 -5.093 -2.834 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.681 -6.525 -0.633 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -2.898 -4.959 -0.564 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -3.913 -3.408 1.233 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -6.204 -3.111 2.395 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -6.514 -6.995 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -8.759 -4.276 2.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -8.887 -7.348 -0.764 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -9.995 -6.002 0.976 1.00 0.00 H new ATOM 584 N GLU A 42 -5.569 -6.280 -3.955 1.00 0.00 N ATOM 585 CA GLU A 42 -6.280 -7.377 -4.603 1.00 0.00 C ATOM 586 C GLU A 42 -5.335 -8.196 -5.477 1.00 0.00 C ATOM 587 O GLU A 42 -4.223 -7.765 -5.781 1.00 0.00 O ATOM 588 CB GLU A 42 -7.436 -6.837 -5.448 1.00 0.00 C ATOM 589 CG GLU A 42 -6.998 -5.857 -6.522 1.00 0.00 C ATOM 590 CD GLU A 42 -8.146 -5.407 -7.405 1.00 0.00 C ATOM 591 OE1 GLU A 42 -9.207 -5.039 -6.858 1.00 0.00 O ATOM 592 OE2 GLU A 42 -7.984 -5.423 -8.643 1.00 0.00 O ATOM 0 H GLU A 42 -5.702 -5.371 -4.398 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.682 -8.026 -3.825 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.952 -7.673 -5.920 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.156 -6.347 -4.793 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.544 -4.985 -6.050 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.229 -6.321 -7.140 1.00 0.00 H new ATOM 599 N ALA A 43 -5.786 -9.380 -5.878 1.00 0.00 N ATOM 600 CA ALA A 43 -4.982 -10.259 -6.717 1.00 0.00 C ATOM 601 C ALA A 43 -5.848 -10.975 -7.749 1.00 0.00 C ATOM 602 O ALA A 43 -7.041 -11.188 -7.532 1.00 0.00 O ATOM 603 CB ALA A 43 -4.235 -11.270 -5.861 1.00 0.00 C ATOM 0 H ALA A 43 -6.704 -9.752 -5.635 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.256 -9.646 -7.251 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.639 -11.920 -6.502 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -3.579 -10.745 -5.166 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.951 -11.871 -5.300 1.00 0.00 H new ATOM 609 N TYR A 44 -5.240 -11.344 -8.871 1.00 0.00 N ATOM 610 CA TYR A 44 -5.957 -12.033 -9.937 1.00 0.00 C ATOM 611 C TYR A 44 -6.336 -13.449 -9.512 1.00 0.00 C ATOM 612 O TYR A 44 -5.513 -14.363 -9.552 1.00 0.00 O ATOM 613 CB TYR A 44 -5.103 -12.082 -11.206 1.00 0.00 C ATOM 614 CG TYR A 44 -5.892 -12.403 -12.454 1.00 0.00 C ATOM 615 CD1 TYR A 44 -6.624 -11.421 -13.110 1.00 0.00 C ATOM 616 CD2 TYR A 44 -5.905 -13.690 -12.979 1.00 0.00 C ATOM 617 CE1 TYR A 44 -7.348 -11.710 -14.250 1.00 0.00 C ATOM 618 CE2 TYR A 44 -6.625 -13.988 -14.120 1.00 0.00 C ATOM 619 CZ TYR A 44 -7.344 -12.996 -14.753 1.00 0.00 C ATOM 620 OH TYR A 44 -8.063 -13.289 -15.889 1.00 0.00 O ATOM 0 H TYR A 44 -4.253 -11.178 -9.066 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.872 -11.477 -10.143 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.607 -11.120 -11.337 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.320 -12.830 -11.079 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.627 -10.413 -12.721 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.343 -14.470 -12.487 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.914 -10.935 -14.745 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.625 -14.993 -14.514 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.858 -13.809 -15.648 1.00 0.00 H new ATOM 630 N SER A 45 -7.590 -13.621 -9.106 1.00 0.00 N ATOM 631 CA SER A 45 -8.080 -14.924 -8.670 1.00 0.00 C ATOM 632 C SER A 45 -9.216 -15.405 -9.568 1.00 0.00 C ATOM 633 O SER A 45 -9.195 -16.529 -10.066 1.00 0.00 O ATOM 634 CB SER A 45 -8.557 -14.853 -7.219 1.00 0.00 C ATOM 635 OG SER A 45 -9.513 -13.821 -7.045 1.00 0.00 O ATOM 0 H SER A 45 -8.285 -12.875 -9.070 1.00 0.00 H new ATOM 0 HA SER A 45 -7.258 -15.636 -8.740 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.993 -15.809 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.705 -14.679 -6.561 1.00 0.00 H new ATOM 0 HG SER A 45 -9.803 -13.798 -6.109 1.00 0.00 H new ATOM 641 N GLY A 46 -10.208 -14.543 -9.768 1.00 0.00 N ATOM 642 CA GLY A 46 -11.341 -14.897 -10.606 1.00 0.00 C ATOM 643 C GLY A 46 -10.933 -15.209 -12.032 1.00 0.00 C ATOM 644 O GLY A 46 -9.824 -14.895 -12.465 1.00 0.00 O ATOM 0 H GLY A 46 -10.248 -13.607 -9.366 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.848 -15.762 -10.179 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.058 -14.076 -10.608 1.00 0.00 H new ATOM 648 N PRO A 47 -11.841 -15.844 -12.786 1.00 0.00 N ATOM 649 CA PRO A 47 -11.591 -16.214 -14.183 1.00 0.00 C ATOM 650 C PRO A 47 -11.533 -14.999 -15.103 1.00 0.00 C ATOM 651 O PRO A 47 -10.589 -14.840 -15.877 1.00 0.00 O ATOM 652 CB PRO A 47 -12.793 -17.094 -14.537 1.00 0.00 C ATOM 653 CG PRO A 47 -13.872 -16.654 -13.608 1.00 0.00 C ATOM 654 CD PRO A 47 -13.182 -16.249 -12.335 1.00 0.00 C ATOM 0 HA PRO A 47 -10.629 -16.711 -14.307 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.088 -16.961 -15.578 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.563 -18.151 -14.404 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -14.434 -15.821 -14.029 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -14.584 -17.459 -13.427 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.703 -15.430 -11.839 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.134 -17.074 -11.624 1.00 0.00 H new ATOM 662 N SER A 48 -12.546 -14.144 -15.012 1.00 0.00 N ATOM 663 CA SER A 48 -12.610 -12.945 -15.838 1.00 0.00 C ATOM 664 C SER A 48 -12.999 -11.728 -15.003 1.00 0.00 C ATOM 665 O SER A 48 -13.988 -11.054 -15.290 1.00 0.00 O ATOM 666 CB SER A 48 -13.616 -13.137 -16.976 1.00 0.00 C ATOM 667 OG SER A 48 -13.594 -12.035 -17.867 1.00 0.00 O ATOM 0 H SER A 48 -13.334 -14.259 -14.374 1.00 0.00 H new ATOM 0 HA SER A 48 -11.620 -12.773 -16.261 1.00 0.00 H new ATOM 0 HB2 SER A 48 -13.385 -14.053 -17.520 1.00 0.00 H new ATOM 0 HB3 SER A 48 -14.618 -13.256 -16.564 1.00 0.00 H new ATOM 0 HG SER A 48 -13.834 -11.218 -17.382 1.00 0.00 H new ATOM 673 N SER A 49 -12.214 -11.455 -13.966 1.00 0.00 N ATOM 674 CA SER A 49 -12.476 -10.324 -13.085 1.00 0.00 C ATOM 675 C SER A 49 -11.516 -9.175 -13.377 1.00 0.00 C ATOM 676 O SER A 49 -11.936 -8.033 -13.566 1.00 0.00 O ATOM 677 CB SER A 49 -12.349 -10.750 -11.621 1.00 0.00 C ATOM 678 OG SER A 49 -10.993 -10.957 -11.265 1.00 0.00 O ATOM 0 H SER A 49 -11.391 -12.002 -13.715 1.00 0.00 H new ATOM 0 HA SER A 49 -13.494 -9.980 -13.269 1.00 0.00 H new ATOM 0 HB2 SER A 49 -12.784 -9.985 -10.978 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.916 -11.666 -11.455 1.00 0.00 H new ATOM 0 HG SER A 49 -10.939 -11.227 -10.324 1.00 0.00 H new ATOM 684 N GLY A 50 -10.223 -9.484 -13.412 1.00 0.00 N ATOM 685 CA GLY A 50 -9.224 -8.468 -13.681 1.00 0.00 C ATOM 686 C GLY A 50 -8.544 -7.975 -12.419 1.00 0.00 C ATOM 687 O GLY A 50 -9.190 -7.915 -11.375 1.00 0.00 O ATOM 0 H GLY A 50 -9.850 -10.421 -13.259 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -8.473 -8.872 -14.360 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.694 -7.626 -14.189 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.101 6.407 -7.170 1.00 0.00 ZN