USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 474 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 33 HIS HD1 : A 33 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 128:sc= 0.0561 (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= 0.00187 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.0286 F(o=-0.6,f=-0.029) USER MOD Single : A 13 GLN : amide:sc= -0.437 X(o=-0.44,f=0) USER MOD Single : A 15 SER OG : rot 50:sc= 1.15 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 176:sc= -5.79! (180deg=-5.84!) USER MOD Single : A 24 ASN : amide:sc= -0.728 X(o=-0.73,f=-0.65) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.213 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN :FLIP amide:sc= -1.04 F(o=-3.1,f=-1) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl -117:sc= -0.0596 (180deg=-2.9!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc=0.000648 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.787 28.775 6.867 1.00 0.00 N ATOM 2 CA GLY A 1 13.449 27.489 6.991 1.00 0.00 C ATOM 3 C GLY A 1 12.562 26.337 6.562 1.00 0.00 C ATOM 4 O GLY A 1 11.337 26.457 6.555 1.00 0.00 O ATOM 0 H1 GLY A 1 12.861 29.292 7.767 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.241 29.328 6.112 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.784 28.628 6.633 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.356 27.491 6.386 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.757 27.341 8.026 1.00 0.00 H new ATOM 8 N SER A 2 13.182 25.218 6.202 1.00 0.00 N ATOM 9 CA SER A 2 12.441 24.040 5.764 1.00 0.00 C ATOM 10 C SER A 2 12.743 22.844 6.661 1.00 0.00 C ATOM 11 O SER A 2 13.700 22.105 6.427 1.00 0.00 O ATOM 12 CB SER A 2 12.788 23.705 4.312 1.00 0.00 C ATOM 13 OG SER A 2 11.971 22.656 3.822 1.00 0.00 O ATOM 0 H SER A 2 14.195 25.102 6.205 1.00 0.00 H new ATOM 0 HA SER A 2 11.376 24.263 5.833 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.660 24.591 3.690 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.837 23.416 4.243 1.00 0.00 H new ATOM 0 HG SER A 2 12.211 22.462 2.892 1.00 0.00 H new ATOM 19 N SER A 3 11.920 22.660 7.688 1.00 0.00 N ATOM 20 CA SER A 3 12.100 21.555 8.623 1.00 0.00 C ATOM 21 C SER A 3 10.988 20.523 8.465 1.00 0.00 C ATOM 22 O SER A 3 9.889 20.842 8.015 1.00 0.00 O ATOM 23 CB SER A 3 12.127 22.076 10.061 1.00 0.00 C ATOM 24 OG SER A 3 13.336 22.763 10.332 1.00 0.00 O ATOM 0 H SER A 3 11.122 23.261 7.894 1.00 0.00 H new ATOM 0 HA SER A 3 13.052 21.074 8.400 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.281 22.744 10.225 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.015 21.243 10.755 1.00 0.00 H new ATOM 0 HG SER A 3 13.328 23.087 11.257 1.00 0.00 H new ATOM 30 N GLY A 4 11.284 19.282 8.840 1.00 0.00 N ATOM 31 CA GLY A 4 10.300 18.220 8.732 1.00 0.00 C ATOM 32 C GLY A 4 10.766 17.086 7.841 1.00 0.00 C ATOM 33 O GLY A 4 10.941 17.266 6.636 1.00 0.00 O ATOM 0 H GLY A 4 12.187 18.993 9.216 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.080 17.830 9.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.370 18.629 8.337 1.00 0.00 H new ATOM 37 N SER A 5 10.968 15.914 8.435 1.00 0.00 N ATOM 38 CA SER A 5 11.422 14.747 7.687 1.00 0.00 C ATOM 39 C SER A 5 10.368 14.304 6.678 1.00 0.00 C ATOM 40 O SER A 5 9.196 14.666 6.788 1.00 0.00 O ATOM 41 CB SER A 5 11.745 13.597 8.643 1.00 0.00 C ATOM 42 OG SER A 5 12.729 13.979 9.588 1.00 0.00 O ATOM 0 H SER A 5 10.825 15.747 9.431 1.00 0.00 H new ATOM 0 HA SER A 5 12.326 15.023 7.144 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.838 13.287 9.163 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.097 12.736 8.075 1.00 0.00 H new ATOM 0 HG SER A 5 12.916 13.227 10.188 1.00 0.00 H new ATOM 48 N SER A 6 10.793 13.519 5.693 1.00 0.00 N ATOM 49 CA SER A 6 9.887 13.029 4.661 1.00 0.00 C ATOM 50 C SER A 6 9.447 11.599 4.958 1.00 0.00 C ATOM 51 O SER A 6 9.936 10.969 5.895 1.00 0.00 O ATOM 52 CB SER A 6 10.561 13.092 3.289 1.00 0.00 C ATOM 53 OG SER A 6 9.602 13.051 2.247 1.00 0.00 O ATOM 0 H SER A 6 11.759 13.209 5.588 1.00 0.00 H new ATOM 0 HA SER A 6 9.004 13.668 4.654 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.149 14.007 3.211 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.254 12.258 3.182 1.00 0.00 H new ATOM 0 HG SER A 6 10.058 13.094 1.381 1.00 0.00 H new ATOM 59 N GLY A 7 8.518 11.092 4.153 1.00 0.00 N ATOM 60 CA GLY A 7 8.026 9.741 4.345 1.00 0.00 C ATOM 61 C GLY A 7 7.055 9.317 3.262 1.00 0.00 C ATOM 62 O GLY A 7 5.906 9.761 3.240 1.00 0.00 O ATOM 0 H GLY A 7 8.097 11.594 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.869 9.050 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.535 9.671 5.316 1.00 0.00 H new ATOM 66 N TYR A 8 7.515 8.458 2.359 1.00 0.00 N ATOM 67 CA TYR A 8 6.680 7.978 1.265 1.00 0.00 C ATOM 68 C TYR A 8 6.202 6.554 1.529 1.00 0.00 C ATOM 69 O TYR A 8 5.027 6.323 1.818 1.00 0.00 O ATOM 70 CB TYR A 8 7.450 8.033 -0.055 1.00 0.00 C ATOM 71 CG TYR A 8 7.425 9.394 -0.715 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.263 10.413 -0.280 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.563 9.660 -1.771 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.244 11.658 -0.880 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.537 10.901 -2.377 1.00 0.00 C ATOM 76 CZ TYR A 8 7.379 11.897 -1.928 1.00 0.00 C ATOM 77 OH TYR A 8 7.356 13.135 -2.528 1.00 0.00 O ATOM 0 H TYR A 8 8.462 8.080 2.363 1.00 0.00 H new ATOM 0 HA TYR A 8 5.808 8.628 1.196 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.486 7.745 0.126 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.030 7.298 -0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.941 10.229 0.541 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.901 8.883 -2.125 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.903 12.439 -0.530 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.861 11.090 -3.198 1.00 0.00 H new ATOM 0 HH TYR A 8 6.692 13.137 -3.249 1.00 0.00 H new ATOM 87 N CYS A 9 7.122 5.600 1.428 1.00 0.00 N ATOM 88 CA CYS A 9 6.797 4.197 1.656 1.00 0.00 C ATOM 89 C CYS A 9 5.899 4.037 2.879 1.00 0.00 C ATOM 90 O CYS A 9 5.795 4.943 3.707 1.00 0.00 O ATOM 91 CB CYS A 9 8.078 3.379 1.839 1.00 0.00 C ATOM 92 SG CYS A 9 7.795 1.590 2.037 1.00 0.00 S ATOM 0 H CYS A 9 8.099 5.773 1.190 1.00 0.00 H new ATOM 0 HA CYS A 9 6.259 3.828 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.726 3.540 0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.612 3.751 2.713 1.00 0.00 H new ATOM 97 N ILE A 10 5.253 2.881 2.985 1.00 0.00 N ATOM 98 CA ILE A 10 4.365 2.603 4.107 1.00 0.00 C ATOM 99 C ILE A 10 5.081 2.805 5.438 1.00 0.00 C ATOM 100 O ILE A 10 4.447 3.038 6.467 1.00 0.00 O ATOM 101 CB ILE A 10 3.815 1.166 4.046 1.00 0.00 C ATOM 102 CG1 ILE A 10 4.940 0.178 3.731 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.709 1.066 3.007 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.609 -1.252 4.095 1.00 0.00 C ATOM 0 H ILE A 10 5.328 2.122 2.308 1.00 0.00 H new ATOM 0 HA ILE A 10 3.534 3.305 4.034 1.00 0.00 H new ATOM 0 HB ILE A 10 3.396 0.912 5.020 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.170 0.229 2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.840 0.482 4.267 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.330 0.044 2.976 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.899 1.745 3.272 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.104 1.337 2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.452 -1.896 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.408 -1.318 5.164 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.728 -1.574 3.540 1.00 0.00 H new ATOM 116 N CYS A 11 6.407 2.718 5.410 1.00 0.00 N ATOM 117 CA CYS A 11 7.211 2.892 6.613 1.00 0.00 C ATOM 118 C CYS A 11 7.512 4.368 6.856 1.00 0.00 C ATOM 119 O CYS A 11 8.352 4.712 7.687 1.00 0.00 O ATOM 120 CB CYS A 11 8.518 2.106 6.497 1.00 0.00 C ATOM 121 SG CYS A 11 9.557 2.595 5.083 1.00 0.00 S ATOM 0 H CYS A 11 6.947 2.528 4.566 1.00 0.00 H new ATOM 0 HA CYS A 11 6.640 2.511 7.460 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.090 2.235 7.416 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.285 1.045 6.413 1.00 0.00 H new ATOM 126 N ASN A 12 6.821 5.236 6.124 1.00 0.00 N ATOM 127 CA ASN A 12 7.015 6.675 6.260 1.00 0.00 C ATOM 128 C ASN A 12 8.498 7.030 6.223 1.00 0.00 C ATOM 129 O ASN A 12 8.999 7.735 7.099 1.00 0.00 O ATOM 130 CB ASN A 12 6.392 7.174 7.565 1.00 0.00 C ATOM 131 CG ASN A 12 4.880 7.055 7.567 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.384 5.823 7.583 1.00 0.00 O flip ATOM 133 ND2 ASN A 12 4.167 8.059 7.555 1.00 0.00 N flip ATOM 0 H ASN A 12 6.122 4.968 5.431 1.00 0.00 H new ATOM 0 HA ASN A 12 6.522 7.164 5.420 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.800 6.604 8.400 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.672 8.216 7.723 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.592 8.986 7.543 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.151 7.963 7.557 1.00 0.00 H new ATOM 140 N GLN A 13 9.193 6.538 5.203 1.00 0.00 N ATOM 141 CA GLN A 13 10.619 6.804 5.051 1.00 0.00 C ATOM 142 C GLN A 13 10.919 7.400 3.680 1.00 0.00 C ATOM 143 O GLN A 13 10.128 7.266 2.747 1.00 0.00 O ATOM 144 CB GLN A 13 11.423 5.517 5.249 1.00 0.00 C ATOM 145 CG GLN A 13 11.378 4.985 6.672 1.00 0.00 C ATOM 146 CD GLN A 13 12.502 5.525 7.533 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.447 4.808 7.863 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.407 6.797 7.902 1.00 0.00 N ATOM 0 H GLN A 13 8.792 5.953 4.470 1.00 0.00 H new ATOM 0 HA GLN A 13 10.911 7.527 5.812 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.042 4.753 4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.461 5.700 4.971 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.421 5.247 7.124 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.433 3.897 6.651 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.606 7.355 7.606 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.135 7.216 8.481 1.00 0.00 H new ATOM 157 N VAL A 14 12.068 8.059 3.565 1.00 0.00 N ATOM 158 CA VAL A 14 12.474 8.675 2.308 1.00 0.00 C ATOM 159 C VAL A 14 12.497 7.652 1.177 1.00 0.00 C ATOM 160 O VAL A 14 12.646 6.453 1.414 1.00 0.00 O ATOM 161 CB VAL A 14 13.864 9.326 2.425 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.797 10.578 3.287 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.871 8.335 2.987 1.00 0.00 C ATOM 0 H VAL A 14 12.734 8.180 4.328 1.00 0.00 H new ATOM 0 HA VAL A 14 11.738 9.447 2.081 1.00 0.00 H new ATOM 0 HB VAL A 14 14.194 9.618 1.428 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.789 11.024 3.358 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.109 11.293 2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.445 10.315 4.284 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.848 8.812 3.063 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.548 8.010 3.976 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.940 7.471 2.326 1.00 0.00 H new ATOM 173 N SER A 15 12.350 8.134 -0.053 1.00 0.00 N ATOM 174 CA SER A 15 12.351 7.262 -1.221 1.00 0.00 C ATOM 175 C SER A 15 13.777 6.910 -1.635 1.00 0.00 C ATOM 176 O SER A 15 14.410 7.637 -2.401 1.00 0.00 O ATOM 177 CB SER A 15 11.621 7.933 -2.386 1.00 0.00 C ATOM 178 OG SER A 15 12.302 9.100 -2.810 1.00 0.00 O ATOM 0 H SER A 15 12.229 9.124 -0.266 1.00 0.00 H new ATOM 0 HA SER A 15 11.830 6.342 -0.957 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.538 7.234 -3.218 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.606 8.190 -2.083 1.00 0.00 H new ATOM 0 HG SER A 15 13.250 8.894 -2.947 1.00 0.00 H new ATOM 184 N TYR A 16 14.275 5.790 -1.123 1.00 0.00 N ATOM 185 CA TYR A 16 15.627 5.342 -1.437 1.00 0.00 C ATOM 186 C TYR A 16 15.624 3.891 -1.910 1.00 0.00 C ATOM 187 O TYR A 16 14.590 3.224 -1.897 1.00 0.00 O ATOM 188 CB TYR A 16 16.532 5.488 -0.213 1.00 0.00 C ATOM 189 CG TYR A 16 16.204 4.522 0.903 1.00 0.00 C ATOM 190 CD1 TYR A 16 15.231 4.825 1.847 1.00 0.00 C ATOM 191 CD2 TYR A 16 16.866 3.305 1.011 1.00 0.00 C ATOM 192 CE1 TYR A 16 14.928 3.945 2.868 1.00 0.00 C ATOM 193 CE2 TYR A 16 16.569 2.418 2.028 1.00 0.00 C ATOM 194 CZ TYR A 16 15.600 2.743 2.954 1.00 0.00 C ATOM 195 OH TYR A 16 15.300 1.863 3.969 1.00 0.00 O ATOM 0 H TYR A 16 13.763 5.176 -0.489 1.00 0.00 H new ATOM 0 HA TYR A 16 16.012 5.968 -2.242 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.568 5.339 -0.518 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.455 6.507 0.166 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.702 5.765 1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.626 3.048 0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.170 4.196 3.595 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.093 1.476 2.097 1.00 0.00 H new ATOM 0 HH TYR A 16 15.862 1.064 3.886 1.00 0.00 H new ATOM 205 N GLY A 17 16.790 3.410 -2.328 1.00 0.00 N ATOM 206 CA GLY A 17 16.902 2.042 -2.800 1.00 0.00 C ATOM 207 C GLY A 17 15.876 1.710 -3.866 1.00 0.00 C ATOM 208 O GLY A 17 15.113 2.577 -4.291 1.00 0.00 O ATOM 0 H GLY A 17 17.659 3.943 -2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.903 1.880 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.781 1.360 -1.959 1.00 0.00 H new ATOM 212 N GLU A 18 15.859 0.454 -4.299 1.00 0.00 N ATOM 213 CA GLU A 18 14.921 0.012 -5.324 1.00 0.00 C ATOM 214 C GLU A 18 13.480 0.164 -4.844 1.00 0.00 C ATOM 215 O GLU A 18 13.054 -0.507 -3.905 1.00 0.00 O ATOM 216 CB GLU A 18 15.193 -1.446 -5.702 1.00 0.00 C ATOM 217 CG GLU A 18 16.182 -1.604 -6.844 1.00 0.00 C ATOM 218 CD GLU A 18 15.507 -1.625 -8.202 1.00 0.00 C ATOM 219 OE1 GLU A 18 14.772 -0.664 -8.513 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.713 -2.601 -8.952 1.00 0.00 O ATOM 0 H GLU A 18 16.484 -0.276 -3.956 1.00 0.00 H new ATOM 0 HA GLU A 18 15.061 0.640 -6.204 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.573 -1.974 -4.828 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.252 -1.922 -5.978 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.901 -0.786 -6.813 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.744 -2.528 -6.708 1.00 0.00 H new ATOM 227 N MET A 19 12.737 1.051 -5.496 1.00 0.00 N ATOM 228 CA MET A 19 11.344 1.292 -5.138 1.00 0.00 C ATOM 229 C MET A 19 10.413 0.907 -6.283 1.00 0.00 C ATOM 230 O MET A 19 10.726 1.132 -7.453 1.00 0.00 O ATOM 231 CB MET A 19 11.136 2.762 -4.767 1.00 0.00 C ATOM 232 CG MET A 19 11.895 3.187 -3.521 1.00 0.00 C ATOM 233 SD MET A 19 11.063 4.508 -2.619 1.00 0.00 S ATOM 234 CE MET A 19 9.605 3.651 -2.031 1.00 0.00 C ATOM 0 H MET A 19 13.076 1.615 -6.275 1.00 0.00 H new ATOM 0 HA MET A 19 11.105 0.670 -4.275 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.448 3.387 -5.604 1.00 0.00 H new ATOM 0 HB3 MET A 19 10.072 2.943 -4.614 1.00 0.00 H new ATOM 0 HG2 MET A 19 12.019 2.326 -2.864 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.894 3.519 -3.804 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.023 4.318 -1.395 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.998 3.340 -2.881 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.905 2.773 -1.459 1.00 0.00 H new ATOM 244 N VAL A 20 9.267 0.327 -5.940 1.00 0.00 N ATOM 245 CA VAL A 20 8.291 -0.087 -6.940 1.00 0.00 C ATOM 246 C VAL A 20 7.060 0.812 -6.913 1.00 0.00 C ATOM 247 O VAL A 20 6.237 0.729 -6.002 1.00 0.00 O ATOM 248 CB VAL A 20 7.851 -1.547 -6.724 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.221 -1.717 -5.350 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.887 -1.981 -7.818 1.00 0.00 C ATOM 0 H VAL A 20 8.992 0.133 -4.977 1.00 0.00 H new ATOM 0 HA VAL A 20 8.778 -0.002 -7.911 1.00 0.00 H new ATOM 0 HB VAL A 20 8.733 -2.185 -6.775 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.916 -2.755 -5.215 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.946 -1.449 -4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.348 -1.069 -5.267 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.587 -3.015 -7.649 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.006 -1.340 -7.802 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.377 -1.899 -8.788 1.00 0.00 H new ATOM 260 N GLY A 21 6.940 1.673 -7.919 1.00 0.00 N ATOM 261 CA GLY A 21 5.807 2.576 -7.992 1.00 0.00 C ATOM 262 C GLY A 21 4.493 1.844 -8.182 1.00 0.00 C ATOM 263 O GLY A 21 4.319 1.107 -9.153 1.00 0.00 O ATOM 0 H GLY A 21 7.608 1.761 -8.685 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.760 3.169 -7.079 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.954 3.272 -8.818 1.00 0.00 H new ATOM 267 N CYS A 22 3.566 2.044 -7.251 1.00 0.00 N ATOM 268 CA CYS A 22 2.262 1.396 -7.319 1.00 0.00 C ATOM 269 C CYS A 22 1.590 1.663 -8.663 1.00 0.00 C ATOM 270 O CYS A 22 1.337 2.812 -9.025 1.00 0.00 O ATOM 271 CB CYS A 22 1.364 1.889 -6.182 1.00 0.00 C ATOM 272 SG CYS A 22 -0.257 1.062 -6.102 1.00 0.00 S ATOM 0 H CYS A 22 3.694 2.650 -6.440 1.00 0.00 H new ATOM 0 HA CYS A 22 2.413 0.322 -7.215 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.882 1.742 -5.234 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.207 2.962 -6.296 1.00 0.00 H new ATOM 277 N ASP A 23 1.305 0.594 -9.398 1.00 0.00 N ATOM 278 CA ASP A 23 0.662 0.712 -10.702 1.00 0.00 C ATOM 279 C ASP A 23 -0.461 1.744 -10.662 1.00 0.00 C ATOM 280 O ASP A 23 -0.685 2.469 -11.631 1.00 0.00 O ATOM 281 CB ASP A 23 0.111 -0.644 -11.146 1.00 0.00 C ATOM 282 CG ASP A 23 0.090 -0.794 -12.655 1.00 0.00 C ATOM 283 OD1 ASP A 23 -0.932 -0.429 -13.274 1.00 0.00 O ATOM 284 OD2 ASP A 23 1.096 -1.275 -13.217 1.00 0.00 O ATOM 0 H ASP A 23 1.509 -0.364 -9.113 1.00 0.00 H new ATOM 0 HA ASP A 23 1.411 1.044 -11.421 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.718 -1.439 -10.713 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.900 -0.767 -10.757 1.00 0.00 H new ATOM 289 N ASN A 24 -1.165 1.802 -9.536 1.00 0.00 N ATOM 290 CA ASN A 24 -2.266 2.744 -9.371 1.00 0.00 C ATOM 291 C ASN A 24 -1.744 4.139 -9.042 1.00 0.00 C ATOM 292 O ASN A 24 -1.350 4.413 -7.908 1.00 0.00 O ATOM 293 CB ASN A 24 -3.211 2.267 -8.267 1.00 0.00 C ATOM 294 CG ASN A 24 -4.561 2.957 -8.324 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.108 3.187 -9.402 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.104 3.291 -7.159 1.00 0.00 N ATOM 0 H ASN A 24 -0.993 1.208 -8.725 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.813 2.793 -10.312 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.353 1.190 -8.354 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.753 2.451 -7.295 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.011 3.758 -7.134 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.615 3.081 -6.289 1.00 0.00 H new ATOM 303 N GLN A 25 -1.744 5.017 -10.040 1.00 0.00 N ATOM 304 CA GLN A 25 -1.271 6.383 -9.855 1.00 0.00 C ATOM 305 C GLN A 25 -2.052 7.086 -8.750 1.00 0.00 C ATOM 306 O GLN A 25 -1.534 7.982 -8.083 1.00 0.00 O ATOM 307 CB GLN A 25 -1.394 7.169 -11.162 1.00 0.00 C ATOM 308 CG GLN A 25 -0.206 6.992 -12.093 1.00 0.00 C ATOM 309 CD GLN A 25 -0.525 7.370 -13.526 1.00 0.00 C ATOM 310 OE1 GLN A 25 -1.409 8.189 -13.782 1.00 0.00 O ATOM 311 NE2 GLN A 25 0.194 6.774 -14.470 1.00 0.00 N ATOM 0 H GLN A 25 -2.066 4.806 -10.985 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.222 6.340 -9.562 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.301 6.856 -11.680 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.508 8.228 -10.930 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.624 7.602 -11.737 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.125 5.954 -12.060 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.917 6.102 -14.213 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.024 6.989 -15.453 1.00 0.00 H new ATOM 320 N ASP A 26 -3.301 6.674 -8.562 1.00 0.00 N ATOM 321 CA ASP A 26 -4.154 7.263 -7.536 1.00 0.00 C ATOM 322 C ASP A 26 -3.567 7.039 -6.146 1.00 0.00 C ATOM 323 O ASP A 26 -3.950 7.705 -5.184 1.00 0.00 O ATOM 324 CB ASP A 26 -5.562 6.670 -7.611 1.00 0.00 C ATOM 325 CG ASP A 26 -6.036 6.483 -9.039 1.00 0.00 C ATOM 326 OD1 ASP A 26 -5.536 7.202 -9.929 1.00 0.00 O ATOM 327 OD2 ASP A 26 -6.908 5.618 -9.266 1.00 0.00 O ATOM 0 H ASP A 26 -3.745 5.935 -9.106 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.210 8.336 -7.718 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.576 5.709 -7.098 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.257 7.323 -7.083 1.00 0.00 H new ATOM 332 N CYS A 27 -2.637 6.095 -6.047 1.00 0.00 N ATOM 333 CA CYS A 27 -1.998 5.780 -4.775 1.00 0.00 C ATOM 334 C CYS A 27 -1.409 7.035 -4.138 1.00 0.00 C ATOM 335 O CYS A 27 -0.746 7.841 -4.791 1.00 0.00 O ATOM 336 CB CYS A 27 -0.901 4.734 -4.977 1.00 0.00 C ATOM 337 SG CYS A 27 -0.520 3.759 -3.486 1.00 0.00 S ATOM 0 H CYS A 27 -2.309 5.534 -6.833 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.757 5.375 -4.105 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.203 4.055 -5.775 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.007 5.235 -5.312 1.00 0.00 H new ATOM 342 N PRO A 28 -1.655 7.206 -2.830 1.00 0.00 N ATOM 343 CA PRO A 28 -1.158 8.360 -2.075 1.00 0.00 C ATOM 344 C PRO A 28 0.354 8.320 -1.885 1.00 0.00 C ATOM 345 O PRO A 28 0.966 9.314 -1.494 1.00 0.00 O ATOM 346 CB PRO A 28 -1.870 8.234 -0.726 1.00 0.00 C ATOM 347 CG PRO A 28 -2.178 6.783 -0.593 1.00 0.00 C ATOM 348 CD PRO A 28 -2.438 6.286 -1.989 1.00 0.00 C ATOM 0 HA PRO A 28 -1.355 9.300 -2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.236 8.580 0.090 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.779 8.835 -0.701 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.346 6.247 -0.137 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.047 6.625 0.046 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.114 5.253 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.499 6.320 -2.236 1.00 0.00 H new ATOM 356 N ILE A 29 0.951 7.166 -2.165 1.00 0.00 N ATOM 357 CA ILE A 29 2.392 6.998 -2.026 1.00 0.00 C ATOM 358 C ILE A 29 3.053 6.777 -3.382 1.00 0.00 C ATOM 359 O ILE A 29 4.031 7.442 -3.723 1.00 0.00 O ATOM 360 CB ILE A 29 2.735 5.815 -1.101 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.922 5.899 0.192 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.225 5.796 -0.796 1.00 0.00 C ATOM 363 CD1 ILE A 29 1.975 4.635 1.022 1.00 0.00 C ATOM 0 H ILE A 29 0.459 6.334 -2.489 1.00 0.00 H new ATOM 0 HA ILE A 29 2.775 7.917 -1.583 1.00 0.00 H new ATOM 0 HB ILE A 29 2.477 4.887 -1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.291 6.732 0.790 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.883 6.119 -0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.452 4.954 -0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.785 5.694 -1.725 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.507 6.726 -0.302 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.376 4.766 1.923 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.579 3.802 0.442 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.008 4.425 1.300 1.00 0.00 H new ATOM 375 N GLU A 30 2.511 5.839 -4.153 1.00 0.00 N ATOM 376 CA GLU A 30 3.048 5.531 -5.473 1.00 0.00 C ATOM 377 C GLU A 30 4.523 5.149 -5.384 1.00 0.00 C ATOM 378 O GLU A 30 5.271 5.294 -6.351 1.00 0.00 O ATOM 379 CB GLU A 30 2.875 6.728 -6.410 1.00 0.00 C ATOM 380 CG GLU A 30 1.566 7.473 -6.211 1.00 0.00 C ATOM 381 CD GLU A 30 1.371 8.588 -7.220 1.00 0.00 C ATOM 382 OE1 GLU A 30 1.595 8.345 -8.424 1.00 0.00 O ATOM 383 OE2 GLU A 30 0.994 9.704 -6.805 1.00 0.00 O ATOM 0 H GLU A 30 1.701 5.280 -3.886 1.00 0.00 H new ATOM 0 HA GLU A 30 2.494 4.682 -5.874 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.704 7.420 -6.259 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.933 6.382 -7.442 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.737 6.770 -6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.539 7.890 -5.204 1.00 0.00 H new ATOM 390 N TRP A 31 4.932 4.660 -4.219 1.00 0.00 N ATOM 391 CA TRP A 31 6.317 4.257 -4.004 1.00 0.00 C ATOM 392 C TRP A 31 6.443 3.384 -2.760 1.00 0.00 C ATOM 393 O TRP A 31 6.039 3.781 -1.667 1.00 0.00 O ATOM 394 CB TRP A 31 7.213 5.489 -3.870 1.00 0.00 C ATOM 395 CG TRP A 31 7.304 6.298 -5.129 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.618 7.443 -5.418 1.00 0.00 C ATOM 397 CD2 TRP A 31 8.126 6.021 -6.268 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.964 7.894 -6.669 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.888 7.040 -7.211 1.00 0.00 C ATOM 400 CE3 TRP A 31 9.041 5.013 -6.582 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.532 7.077 -8.444 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.679 5.051 -7.807 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.423 6.077 -8.726 1.00 0.00 C ATOM 0 H TRP A 31 4.325 4.533 -3.409 1.00 0.00 H new ATOM 0 HA TRP A 31 6.638 3.675 -4.868 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.832 6.121 -3.068 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.214 5.171 -3.578 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.908 7.923 -4.760 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.593 8.730 -7.121 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.246 4.218 -5.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.336 7.867 -9.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.387 4.276 -8.061 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.939 6.079 -9.675 1.00 0.00 H new ATOM 414 N PHE A 32 7.006 2.192 -2.934 1.00 0.00 N ATOM 415 CA PHE A 32 7.184 1.263 -1.824 1.00 0.00 C ATOM 416 C PHE A 32 8.479 0.471 -1.981 1.00 0.00 C ATOM 417 O PHE A 32 8.848 0.075 -3.087 1.00 0.00 O ATOM 418 CB PHE A 32 5.994 0.304 -1.738 1.00 0.00 C ATOM 419 CG PHE A 32 4.664 1.001 -1.706 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.208 1.703 -2.810 1.00 0.00 C ATOM 421 CD2 PHE A 32 3.871 0.955 -0.571 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.984 2.345 -2.784 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.646 1.595 -0.539 1.00 0.00 C ATOM 424 CZ PHE A 32 2.203 2.292 -1.647 1.00 0.00 C ATOM 0 H PHE A 32 7.346 1.847 -3.832 1.00 0.00 H new ATOM 0 HA PHE A 32 7.242 1.843 -0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.020 -0.373 -2.592 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.096 -0.309 -0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.816 1.749 -3.701 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.213 0.413 0.298 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.639 2.887 -3.652 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.036 1.550 0.351 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.247 2.794 -1.623 1.00 0.00 H new ATOM 434 N HIS A 33 9.165 0.244 -0.866 1.00 0.00 N ATOM 435 CA HIS A 33 10.420 -0.501 -0.878 1.00 0.00 C ATOM 436 C HIS A 33 10.176 -1.971 -1.203 1.00 0.00 C ATOM 437 O HIS A 33 9.125 -2.524 -0.876 1.00 0.00 O ATOM 438 CB HIS A 33 11.125 -0.376 0.473 1.00 0.00 C ATOM 439 CG HIS A 33 11.338 1.041 0.908 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.284 1.439 2.228 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.608 2.157 0.191 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.510 2.739 2.303 1.00 0.00 C ATOM 443 NE2 HIS A 33 11.710 3.198 1.080 1.00 0.00 N ATOM 0 H HIS A 33 8.874 0.565 0.057 1.00 0.00 H new ATOM 0 HA HIS A 33 11.058 -0.077 -1.653 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.537 -0.895 1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.090 -0.880 0.418 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.722 2.217 -0.881 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.528 3.326 3.209 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.908 4.168 0.836 1.00 0.00 H new ATOM 451 N TYR A 34 11.151 -2.599 -1.850 1.00 0.00 N ATOM 452 CA TYR A 34 11.041 -4.004 -2.223 1.00 0.00 C ATOM 453 C TYR A 34 11.018 -4.896 -0.985 1.00 0.00 C ATOM 454 O TYR A 34 10.372 -5.943 -0.972 1.00 0.00 O ATOM 455 CB TYR A 34 12.203 -4.405 -3.133 1.00 0.00 C ATOM 456 CG TYR A 34 12.028 -3.965 -4.569 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.404 -2.762 -4.876 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.488 -4.751 -5.618 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.241 -2.357 -6.187 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.331 -4.353 -6.931 1.00 0.00 C ATOM 461 CZ TYR A 34 11.706 -3.155 -7.211 1.00 0.00 C ATOM 462 OH TYR A 34 11.548 -2.754 -8.517 1.00 0.00 O ATOM 0 H TYR A 34 12.027 -2.157 -2.127 1.00 0.00 H new ATOM 0 HA TYR A 34 10.103 -4.138 -2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.125 -3.977 -2.741 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.318 -5.489 -3.105 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.040 -2.133 -4.077 1.00 0.00 H new ATOM 0 HD2 TYR A 34 12.977 -5.690 -5.403 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.752 -1.420 -6.409 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.695 -4.976 -7.734 1.00 0.00 H new ATOM 0 HH TYR A 34 11.932 -3.429 -9.115 1.00 0.00 H new ATOM 472 N GLY A 35 11.729 -4.471 0.055 1.00 0.00 N ATOM 473 CA GLY A 35 11.778 -5.242 1.284 1.00 0.00 C ATOM 474 C GLY A 35 10.551 -5.031 2.149 1.00 0.00 C ATOM 475 O GLY A 35 10.173 -5.906 2.929 1.00 0.00 O ATOM 0 H GLY A 35 12.272 -3.607 0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.871 -6.301 1.042 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.669 -4.965 1.848 1.00 0.00 H new ATOM 479 N CYS A 36 9.927 -3.865 2.014 1.00 0.00 N ATOM 480 CA CYS A 36 8.737 -3.540 2.791 1.00 0.00 C ATOM 481 C CYS A 36 7.515 -4.274 2.246 1.00 0.00 C ATOM 482 O CYS A 36 6.642 -4.697 3.005 1.00 0.00 O ATOM 483 CB CYS A 36 8.488 -2.031 2.774 1.00 0.00 C ATOM 484 SG CYS A 36 9.416 -1.110 4.043 1.00 0.00 S ATOM 0 H CYS A 36 10.226 -3.130 1.374 1.00 0.00 H new ATOM 0 HA CYS A 36 8.905 -3.862 3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.752 -1.641 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.423 -1.848 2.914 1.00 0.00 H new ATOM 489 N VAL A 37 7.459 -4.423 0.927 1.00 0.00 N ATOM 490 CA VAL A 37 6.346 -5.107 0.280 1.00 0.00 C ATOM 491 C VAL A 37 6.687 -6.566 -0.003 1.00 0.00 C ATOM 492 O VAL A 37 5.803 -7.418 -0.078 1.00 0.00 O ATOM 493 CB VAL A 37 5.954 -4.417 -1.040 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.709 -2.933 -0.815 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.028 -4.635 -2.094 1.00 0.00 C ATOM 0 H VAL A 37 8.172 -4.079 0.284 1.00 0.00 H new ATOM 0 HA VAL A 37 5.503 -5.061 0.969 1.00 0.00 H new ATOM 0 HB VAL A 37 5.027 -4.863 -1.401 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.433 -2.463 -1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.901 -2.803 -0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.617 -2.469 -0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.735 -4.141 -3.020 1.00 0.00 H new ATOM 0 HG22 VAL A 37 7.972 -4.218 -1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.148 -5.703 -2.275 1.00 0.00 H new ATOM 505 N GLY A 38 7.977 -6.847 -0.160 1.00 0.00 N ATOM 506 CA GLY A 38 8.413 -8.204 -0.433 1.00 0.00 C ATOM 507 C GLY A 38 8.547 -8.482 -1.917 1.00 0.00 C ATOM 508 O GLY A 38 7.706 -9.162 -2.507 1.00 0.00 O ATOM 0 H GLY A 38 8.728 -6.159 -0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.372 -8.379 0.054 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.701 -8.906 0.002 1.00 0.00 H new ATOM 512 N LEU A 39 9.605 -7.954 -2.523 1.00 0.00 N ATOM 513 CA LEU A 39 9.845 -8.148 -3.949 1.00 0.00 C ATOM 514 C LEU A 39 11.323 -8.408 -4.221 1.00 0.00 C ATOM 515 O LEU A 39 12.163 -7.524 -4.046 1.00 0.00 O ATOM 516 CB LEU A 39 9.377 -6.923 -4.736 1.00 0.00 C ATOM 517 CG LEU A 39 7.876 -6.838 -5.015 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.516 -5.474 -5.585 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.447 -7.945 -5.966 1.00 0.00 C ATOM 0 H LEU A 39 10.310 -7.389 -2.050 1.00 0.00 H new ATOM 0 HA LEU A 39 9.276 -9.019 -4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.676 -6.029 -4.189 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.905 -6.905 -5.689 1.00 0.00 H new ATOM 0 HG LEU A 39 7.343 -6.968 -4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.444 -5.432 -5.777 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.787 -4.698 -4.870 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.059 -5.314 -6.517 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.376 -7.869 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.988 -7.846 -6.907 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.669 -8.914 -5.520 1.00 0.00 H new ATOM 531 N THR A 40 11.635 -9.626 -4.652 1.00 0.00 N ATOM 532 CA THR A 40 13.012 -10.002 -4.950 1.00 0.00 C ATOM 533 C THR A 40 13.490 -9.356 -6.245 1.00 0.00 C ATOM 534 O THR A 40 14.649 -8.957 -6.358 1.00 0.00 O ATOM 535 CB THR A 40 13.164 -11.531 -5.066 1.00 0.00 C ATOM 536 OG1 THR A 40 12.371 -12.021 -6.153 1.00 0.00 O ATOM 537 CG2 THR A 40 12.742 -12.216 -3.774 1.00 0.00 C ATOM 0 H THR A 40 10.953 -10.369 -4.803 1.00 0.00 H new ATOM 0 HA THR A 40 13.624 -9.645 -4.121 1.00 0.00 H new ATOM 0 HB THR A 40 14.214 -11.757 -5.252 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.474 -12.993 -6.221 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.858 -13.295 -3.879 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.367 -11.862 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.699 -11.982 -3.562 1.00 0.00 H new ATOM 545 N GLU A 41 12.591 -9.256 -7.219 1.00 0.00 N ATOM 546 CA GLU A 41 12.923 -8.658 -8.506 1.00 0.00 C ATOM 547 C GLU A 41 11.695 -8.007 -9.138 1.00 0.00 C ATOM 548 O GLU A 41 10.560 -8.340 -8.798 1.00 0.00 O ATOM 549 CB GLU A 41 13.497 -9.715 -9.452 1.00 0.00 C ATOM 550 CG GLU A 41 12.452 -10.670 -10.004 1.00 0.00 C ATOM 551 CD GLU A 41 12.232 -11.874 -9.109 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.210 -12.603 -8.844 1.00 0.00 O ATOM 553 OE2 GLU A 41 11.080 -12.087 -8.674 1.00 0.00 O ATOM 0 H GLU A 41 11.627 -9.581 -7.141 1.00 0.00 H new ATOM 0 HA GLU A 41 13.674 -7.887 -8.336 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.995 -9.215 -10.283 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.258 -10.289 -8.923 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.509 -10.138 -10.129 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.761 -11.009 -10.993 1.00 0.00 H new ATOM 560 N ALA A 42 11.932 -7.079 -10.058 1.00 0.00 N ATOM 561 CA ALA A 42 10.847 -6.382 -10.738 1.00 0.00 C ATOM 562 C ALA A 42 9.742 -7.352 -11.144 1.00 0.00 C ATOM 563 O ALA A 42 9.985 -8.373 -11.789 1.00 0.00 O ATOM 564 CB ALA A 42 11.377 -5.642 -11.957 1.00 0.00 C ATOM 0 H ALA A 42 12.866 -6.792 -10.350 1.00 0.00 H new ATOM 0 HA ALA A 42 10.422 -5.657 -10.044 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.556 -5.126 -12.455 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.126 -4.915 -11.644 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.829 -6.354 -12.647 1.00 0.00 H new ATOM 570 N PRO A 43 8.499 -7.028 -10.759 1.00 0.00 N ATOM 571 CA PRO A 43 7.332 -7.859 -11.073 1.00 0.00 C ATOM 572 C PRO A 43 6.985 -7.833 -12.558 1.00 0.00 C ATOM 573 O PRO A 43 6.642 -6.786 -13.108 1.00 0.00 O ATOM 574 CB PRO A 43 6.211 -7.219 -10.250 1.00 0.00 C ATOM 575 CG PRO A 43 6.635 -5.803 -10.068 1.00 0.00 C ATOM 576 CD PRO A 43 8.136 -5.827 -9.989 1.00 0.00 C ATOM 0 HA PRO A 43 7.504 -8.910 -10.840 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.254 -7.282 -10.768 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.088 -7.722 -9.291 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.298 -5.185 -10.900 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.203 -5.380 -9.161 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.575 -4.927 -10.418 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.483 -5.891 -8.958 1.00 0.00 H new ATOM 584 N LYS A 44 7.074 -8.992 -13.201 1.00 0.00 N ATOM 585 CA LYS A 44 6.768 -9.104 -14.623 1.00 0.00 C ATOM 586 C LYS A 44 5.359 -8.597 -14.917 1.00 0.00 C ATOM 587 O LYS A 44 5.167 -7.732 -15.771 1.00 0.00 O ATOM 588 CB LYS A 44 6.904 -10.557 -15.082 1.00 0.00 C ATOM 589 CG LYS A 44 8.285 -10.900 -15.613 1.00 0.00 C ATOM 590 CD LYS A 44 9.214 -11.355 -14.500 1.00 0.00 C ATOM 591 CE LYS A 44 8.942 -12.797 -14.102 1.00 0.00 C ATOM 592 NZ LYS A 44 9.801 -13.230 -12.964 1.00 0.00 N ATOM 0 H LYS A 44 7.356 -9.868 -12.760 1.00 0.00 H new ATOM 0 HA LYS A 44 7.480 -8.488 -15.172 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.671 -11.217 -14.246 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.166 -10.754 -15.859 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.202 -11.686 -16.363 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.711 -10.029 -16.110 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.250 -11.255 -14.825 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.089 -10.707 -13.632 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.893 -12.906 -13.827 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.117 -13.449 -14.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.585 -14.218 -12.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.802 -13.150 -13.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.616 -12.624 -12.139 1.00 0.00 H new ATOM 606 N GLY A 45 4.378 -9.139 -14.203 1.00 0.00 N ATOM 607 CA GLY A 45 3.001 -8.728 -14.402 1.00 0.00 C ATOM 608 C GLY A 45 2.696 -7.391 -13.756 1.00 0.00 C ATOM 609 O GLY A 45 3.549 -6.503 -13.715 1.00 0.00 O ATOM 0 H GLY A 45 4.512 -9.856 -13.490 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.794 -8.667 -15.470 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.335 -9.487 -13.991 1.00 0.00 H new ATOM 613 N LYS A 46 1.476 -7.244 -13.251 1.00 0.00 N ATOM 614 CA LYS A 46 1.059 -6.005 -12.605 1.00 0.00 C ATOM 615 C LYS A 46 1.155 -6.125 -11.087 1.00 0.00 C ATOM 616 O LYS A 46 0.624 -7.063 -10.494 1.00 0.00 O ATOM 617 CB LYS A 46 -0.374 -5.652 -13.009 1.00 0.00 C ATOM 618 CG LYS A 46 -0.520 -5.291 -14.477 1.00 0.00 C ATOM 619 CD LYS A 46 -0.184 -3.831 -14.729 1.00 0.00 C ATOM 620 CE LYS A 46 0.169 -3.583 -16.188 1.00 0.00 C ATOM 621 NZ LYS A 46 0.314 -2.131 -16.485 1.00 0.00 N ATOM 0 H LYS A 46 0.758 -7.968 -13.277 1.00 0.00 H new ATOM 0 HA LYS A 46 1.729 -5.210 -12.933 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.025 -6.497 -12.785 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.718 -4.815 -12.402 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.135 -5.924 -15.075 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.541 -5.492 -14.802 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.033 -3.208 -14.448 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.652 -3.535 -14.096 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.099 -4.098 -16.429 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.605 -4.009 -16.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.555 -2.004 -17.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.581 -1.643 -16.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.070 -1.730 -15.894 1.00 0.00 H new ATOM 635 N TRP A 47 1.834 -5.168 -10.465 1.00 0.00 N ATOM 636 CA TRP A 47 1.998 -5.166 -9.016 1.00 0.00 C ATOM 637 C TRP A 47 1.170 -4.057 -8.376 1.00 0.00 C ATOM 638 O TRP A 47 1.062 -2.958 -8.919 1.00 0.00 O ATOM 639 CB TRP A 47 3.473 -4.994 -8.649 1.00 0.00 C ATOM 640 CG TRP A 47 3.720 -4.983 -7.171 1.00 0.00 C ATOM 641 CD1 TRP A 47 3.934 -6.066 -6.367 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.777 -3.832 -6.320 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.120 -5.658 -5.068 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.029 -4.292 -5.013 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.641 -2.458 -6.536 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.147 -3.426 -3.929 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.757 -1.600 -5.459 1.00 0.00 C ATOM 648 CH2 TRP A 47 4.009 -2.086 -4.169 1.00 0.00 C ATOM 0 H TRP A 47 2.280 -4.384 -10.941 1.00 0.00 H new ATOM 0 HA TRP A 47 1.645 -6.124 -8.634 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.049 -5.802 -9.100 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.841 -4.062 -9.078 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.954 -7.092 -6.703 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.297 -6.273 -4.273 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.449 -2.074 -7.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.341 -3.799 -2.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.652 -0.536 -5.614 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.096 -1.389 -3.348 1.00 0.00 H new ATOM 659 N TYR A 48 0.588 -4.352 -7.219 1.00 0.00 N ATOM 660 CA TYR A 48 -0.233 -3.380 -6.506 1.00 0.00 C ATOM 661 C TYR A 48 0.107 -3.367 -5.019 1.00 0.00 C ATOM 662 O TYR A 48 -0.084 -4.361 -4.318 1.00 0.00 O ATOM 663 CB TYR A 48 -1.717 -3.695 -6.699 1.00 0.00 C ATOM 664 CG TYR A 48 -2.184 -3.559 -8.131 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.404 -2.308 -8.695 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.405 -4.681 -8.920 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.831 -2.179 -10.002 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.831 -4.561 -10.229 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.042 -3.308 -10.765 1.00 0.00 C ATOM 670 OH TYR A 48 -3.468 -3.185 -12.068 1.00 0.00 O ATOM 0 H TYR A 48 0.669 -5.257 -6.755 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.022 -2.393 -6.917 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.911 -4.712 -6.357 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.306 -3.029 -6.069 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.238 -1.421 -8.101 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.241 -5.664 -8.503 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.999 -1.199 -10.424 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -2.998 -5.443 -10.829 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.567 -4.075 -12.465 1.00 0.00 H new ATOM 680 N CYS A 49 0.611 -2.233 -4.544 1.00 0.00 N ATOM 681 CA CYS A 49 0.977 -2.087 -3.141 1.00 0.00 C ATOM 682 C CYS A 49 -0.058 -2.749 -2.236 1.00 0.00 C ATOM 683 O CYS A 49 -1.221 -2.921 -2.604 1.00 0.00 O ATOM 684 CB CYS A 49 1.115 -0.607 -2.779 1.00 0.00 C ATOM 685 SG CYS A 49 -0.474 0.247 -2.523 1.00 0.00 S ATOM 0 H CYS A 49 0.775 -1.401 -5.111 1.00 0.00 H new ATOM 0 HA CYS A 49 1.936 -2.582 -2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.712 -0.520 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.664 -0.100 -3.572 1.00 0.00 H new ATOM 690 N PRO A 50 0.372 -3.129 -1.024 1.00 0.00 N ATOM 691 CA PRO A 50 -0.502 -3.778 -0.042 1.00 0.00 C ATOM 692 C PRO A 50 -1.549 -2.823 0.522 1.00 0.00 C ATOM 693 O PRO A 50 -2.459 -3.239 1.239 1.00 0.00 O ATOM 694 CB PRO A 50 0.467 -4.218 1.059 1.00 0.00 C ATOM 695 CG PRO A 50 1.621 -3.283 0.943 1.00 0.00 C ATOM 696 CD PRO A 50 1.744 -2.956 -0.519 1.00 0.00 C ATOM 0 HA PRO A 50 -1.071 -4.597 -0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.003 -4.154 2.043 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.780 -5.253 0.921 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.453 -2.381 1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.535 -3.743 1.318 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.104 -1.939 -0.674 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.444 -3.622 -1.022 1.00 0.00 H new ATOM 704 N GLN A 51 -1.415 -1.543 0.192 1.00 0.00 N ATOM 705 CA GLN A 51 -2.350 -0.530 0.666 1.00 0.00 C ATOM 706 C GLN A 51 -3.567 -0.441 -0.250 1.00 0.00 C ATOM 707 O GLN A 51 -4.670 -0.122 0.194 1.00 0.00 O ATOM 708 CB GLN A 51 -1.660 0.833 0.750 1.00 0.00 C ATOM 709 CG GLN A 51 -1.007 1.101 2.096 1.00 0.00 C ATOM 710 CD GLN A 51 -0.982 2.575 2.449 1.00 0.00 C ATOM 711 OE1 GLN A 51 -0.539 3.402 1.509 1.00 0.00 O flip ATOM 712 NE2 GLN A 51 -1.357 2.968 3.554 1.00 0.00 N flip ATOM 0 H GLN A 51 -0.668 -1.183 -0.402 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.687 -0.821 1.661 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.903 0.896 -0.031 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.392 1.615 0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.544 0.555 2.871 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.013 0.717 2.084 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.690 2.298 4.247 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.334 3.963 3.776 1.00 0.00 H new ATOM 721 N CYS A 52 -3.358 -0.725 -1.531 1.00 0.00 N ATOM 722 CA CYS A 52 -4.437 -0.677 -2.511 1.00 0.00 C ATOM 723 C CYS A 52 -5.184 -2.006 -2.563 1.00 0.00 C ATOM 724 O CYS A 52 -6.376 -2.074 -2.259 1.00 0.00 O ATOM 725 CB CYS A 52 -3.881 -0.337 -3.896 1.00 0.00 C ATOM 726 SG CYS A 52 -3.518 1.431 -4.138 1.00 0.00 S ATOM 0 H CYS A 52 -2.451 -0.991 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.137 0.101 -2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.968 -0.910 -4.060 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.598 -0.656 -4.652 1.00 0.00 H new ATOM 731 N THR A 53 -4.476 -3.063 -2.950 1.00 0.00 N ATOM 732 CA THR A 53 -5.072 -4.389 -3.043 1.00 0.00 C ATOM 733 C THR A 53 -5.984 -4.667 -1.854 1.00 0.00 C ATOM 734 O THR A 53 -7.017 -5.322 -1.991 1.00 0.00 O ATOM 735 CB THR A 53 -3.993 -5.486 -3.114 1.00 0.00 C ATOM 736 OG1 THR A 53 -4.455 -6.577 -3.917 1.00 0.00 O ATOM 737 CG2 THR A 53 -3.639 -5.988 -1.722 1.00 0.00 C ATOM 0 H THR A 53 -3.489 -3.026 -3.204 1.00 0.00 H new ATOM 0 HA THR A 53 -5.660 -4.407 -3.961 1.00 0.00 H new ATOM 0 HB THR A 53 -3.099 -5.056 -3.566 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.762 -7.269 -3.958 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.875 -6.762 -1.798 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.259 -5.161 -1.123 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.529 -6.401 -1.247 1.00 0.00 H new ATOM 745 N ALA A 54 -5.597 -4.163 -0.687 1.00 0.00 N ATOM 746 CA ALA A 54 -6.382 -4.355 0.527 1.00 0.00 C ATOM 747 C ALA A 54 -7.648 -3.504 0.501 1.00 0.00 C ATOM 748 O ALA A 54 -8.726 -3.968 0.873 1.00 0.00 O ATOM 749 CB ALA A 54 -5.546 -4.024 1.754 1.00 0.00 C ATOM 0 H ALA A 54 -4.744 -3.618 -0.556 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.680 -5.402 0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.145 -4.172 2.653 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.674 -4.677 1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.219 -2.985 1.702 1.00 0.00 H new ATOM 755 N ALA A 55 -7.509 -2.258 0.061 1.00 0.00 N ATOM 756 CA ALA A 55 -8.642 -1.344 -0.014 1.00 0.00 C ATOM 757 C ALA A 55 -9.632 -1.783 -1.088 1.00 0.00 C ATOM 758 O ALA A 55 -10.833 -1.875 -0.837 1.00 0.00 O ATOM 759 CB ALA A 55 -8.159 0.073 -0.286 1.00 0.00 C ATOM 0 H ALA A 55 -6.623 -1.858 -0.249 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.157 -1.363 0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.015 0.745 -0.340 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.497 0.392 0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.618 0.098 -1.232 1.00 0.00 H new ATOM 765 N MET A 56 -9.119 -2.051 -2.284 1.00 0.00 N ATOM 766 CA MET A 56 -9.959 -2.480 -3.396 1.00 0.00 C ATOM 767 C MET A 56 -10.693 -3.774 -3.055 1.00 0.00 C ATOM 768 O MET A 56 -11.862 -3.946 -3.399 1.00 0.00 O ATOM 769 CB MET A 56 -9.114 -2.677 -4.656 1.00 0.00 C ATOM 770 CG MET A 56 -8.361 -1.427 -5.083 1.00 0.00 C ATOM 771 SD MET A 56 -7.656 -1.573 -6.736 1.00 0.00 S ATOM 772 CE MET A 56 -6.074 -2.325 -6.364 1.00 0.00 C ATOM 0 H MET A 56 -8.127 -1.979 -2.508 1.00 0.00 H new ATOM 0 HA MET A 56 -10.698 -1.701 -3.581 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.399 -3.481 -4.482 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.762 -2.998 -5.472 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.037 -0.573 -5.055 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.563 -1.226 -4.368 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.272 -1.648 -6.656 1.00 0.00 H new ATOM 0 HE2 MET A 56 -6.009 -2.525 -5.295 1.00 0.00 H new ATOM 0 HE3 MET A 56 -5.977 -3.261 -6.915 1.00 0.00 H new ATOM 782 N LYS A 57 -9.998 -4.681 -2.378 1.00 0.00 N ATOM 783 CA LYS A 57 -10.583 -5.959 -1.989 1.00 0.00 C ATOM 784 C LYS A 57 -11.746 -5.754 -1.024 1.00 0.00 C ATOM 785 O LYS A 57 -12.796 -6.382 -1.160 1.00 0.00 O ATOM 786 CB LYS A 57 -9.522 -6.854 -1.343 1.00 0.00 C ATOM 787 CG LYS A 57 -8.783 -7.734 -2.336 1.00 0.00 C ATOM 788 CD LYS A 57 -7.873 -8.727 -1.631 1.00 0.00 C ATOM 789 CE LYS A 57 -6.696 -9.123 -2.509 1.00 0.00 C ATOM 790 NZ LYS A 57 -7.123 -9.952 -3.670 1.00 0.00 N ATOM 0 H LYS A 57 -9.029 -4.555 -2.087 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.961 -6.445 -2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.801 -6.228 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.999 -7.487 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.503 -8.273 -2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.192 -7.110 -3.007 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.505 -8.290 -0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.443 -9.616 -1.361 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.194 -8.225 -2.869 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.970 -9.678 -1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.292 -10.201 -4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.580 -10.821 -3.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.796 -9.414 -4.252 1.00 0.00 H new ATOM 804 N ARG A 58 -11.552 -4.871 -0.050 1.00 0.00 N ATOM 805 CA ARG A 58 -12.586 -4.584 0.938 1.00 0.00 C ATOM 806 C ARG A 58 -13.955 -4.471 0.275 1.00 0.00 C ATOM 807 O ARG A 58 -14.986 -4.663 0.920 1.00 0.00 O ATOM 808 CB ARG A 58 -12.261 -3.289 1.685 1.00 0.00 C ATOM 809 CG ARG A 58 -11.297 -3.479 2.844 1.00 0.00 C ATOM 810 CD ARG A 58 -11.219 -2.235 3.714 1.00 0.00 C ATOM 811 NE ARG A 58 -12.250 -2.225 4.749 1.00 0.00 N ATOM 812 CZ ARG A 58 -12.222 -3.008 5.822 1.00 0.00 C ATOM 813 NH1 ARG A 58 -11.221 -3.859 6.000 1.00 0.00 N ATOM 814 NH2 ARG A 58 -13.197 -2.941 6.719 1.00 0.00 N ATOM 0 H ARG A 58 -10.689 -4.342 0.076 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.613 -5.409 1.649 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.835 -2.572 0.983 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.187 -2.855 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.616 -4.328 3.449 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.306 -3.717 2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.236 -2.181 4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.324 -1.348 3.089 1.00 0.00 H new ATOM 0 HE ARG A 58 -13.034 -1.582 4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.470 -3.914 5.312 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.202 -4.459 6.825 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -13.969 -2.288 6.585 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.175 -3.543 7.542 1.00 0.00 H new ATOM 828 N ARG A 59 -13.958 -4.159 -1.017 1.00 0.00 N ATOM 829 CA ARG A 59 -15.200 -4.019 -1.767 1.00 0.00 C ATOM 830 C ARG A 59 -15.638 -5.361 -2.348 1.00 0.00 C ATOM 831 O ARG A 59 -16.359 -5.412 -3.344 1.00 0.00 O ATOM 832 CB ARG A 59 -15.030 -2.996 -2.891 1.00 0.00 C ATOM 833 CG ARG A 59 -14.589 -1.625 -2.405 1.00 0.00 C ATOM 834 CD ARG A 59 -14.478 -0.635 -3.554 1.00 0.00 C ATOM 835 NE ARG A 59 -13.431 -1.010 -4.501 1.00 0.00 N ATOM 836 CZ ARG A 59 -13.402 -0.602 -5.764 1.00 0.00 C ATOM 837 NH1 ARG A 59 -14.358 0.189 -6.231 1.00 0.00 N ATOM 838 NH2 ARG A 59 -12.416 -0.986 -6.564 1.00 0.00 N ATOM 0 H ARG A 59 -13.114 -3.998 -1.566 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.972 -3.670 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -14.297 -3.372 -3.605 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -15.974 -2.896 -3.426 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.302 -1.252 -1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -13.626 -1.709 -1.901 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -15.434 -0.576 -4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -14.269 0.359 -3.157 1.00 0.00 H new ATOM 0 HE ARG A 59 -12.681 -1.619 -4.174 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -15.118 0.486 -5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -14.333 0.501 -7.202 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -11.679 -1.595 -6.209 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -12.395 -0.672 -7.534 1.00 0.00 H new ATOM 852 N GLY A 60 -15.196 -6.445 -1.718 1.00 0.00 N ATOM 853 CA GLY A 60 -15.552 -7.772 -2.187 1.00 0.00 C ATOM 854 C GLY A 60 -14.569 -8.831 -1.730 1.00 0.00 C ATOM 855 O GLY A 60 -14.106 -9.644 -2.530 1.00 0.00 O ATOM 0 H GLY A 60 -14.598 -6.428 -0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -16.549 -8.026 -1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -15.598 -7.769 -3.276 1.00 0.00 H new ATOM 859 N SER A 61 -14.248 -8.822 -0.440 1.00 0.00 N ATOM 860 CA SER A 61 -13.309 -9.786 0.121 1.00 0.00 C ATOM 861 C SER A 61 -13.940 -10.544 1.285 1.00 0.00 C ATOM 862 O SER A 61 -13.725 -10.207 2.450 1.00 0.00 O ATOM 863 CB SER A 61 -12.037 -9.077 0.589 1.00 0.00 C ATOM 864 OG SER A 61 -10.942 -9.976 0.642 1.00 0.00 O ATOM 0 H SER A 61 -14.625 -8.158 0.236 1.00 0.00 H new ATOM 0 HA SER A 61 -13.051 -10.502 -0.659 1.00 0.00 H new ATOM 0 HB2 SER A 61 -11.805 -8.255 -0.089 1.00 0.00 H new ATOM 0 HB3 SER A 61 -12.202 -8.641 1.574 1.00 0.00 H new ATOM 0 HG SER A 61 -10.141 -9.498 0.942 1.00 0.00 H new ATOM 870 N ARG A 62 -14.720 -11.570 0.962 1.00 0.00 N ATOM 871 CA ARG A 62 -15.384 -12.376 1.979 1.00 0.00 C ATOM 872 C ARG A 62 -16.085 -13.577 1.350 1.00 0.00 C ATOM 873 O ARG A 62 -16.595 -13.496 0.232 1.00 0.00 O ATOM 874 CB ARG A 62 -16.397 -11.528 2.751 1.00 0.00 C ATOM 875 CG ARG A 62 -16.700 -12.059 4.143 1.00 0.00 C ATOM 876 CD ARG A 62 -17.395 -11.012 4.999 1.00 0.00 C ATOM 877 NE ARG A 62 -17.932 -11.581 6.232 1.00 0.00 N ATOM 878 CZ ARG A 62 -18.214 -10.861 7.312 1.00 0.00 C ATOM 879 NH1 ARG A 62 -18.012 -9.551 7.311 1.00 0.00 N ATOM 880 NH2 ARG A 62 -18.700 -11.452 8.396 1.00 0.00 N ATOM 0 H ARG A 62 -14.908 -11.863 0.003 1.00 0.00 H new ATOM 0 HA ARG A 62 -14.624 -12.741 2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -16.017 -10.510 2.834 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -17.325 -11.477 2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -17.330 -12.945 4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -15.773 -12.368 4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -16.690 -10.218 5.244 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -18.204 -10.556 4.428 1.00 0.00 H new ATOM 0 HE ARG A 62 -18.100 -12.587 6.266 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -17.639 -9.093 6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -18.230 -9.001 8.142 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -18.857 -12.460 8.400 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -18.916 -10.899 9.225 1.00 0.00 H new ATOM 894 N HIS A 63 -16.105 -14.690 2.075 1.00 0.00 N ATOM 895 CA HIS A 63 -16.743 -15.908 1.589 1.00 0.00 C ATOM 896 C HIS A 63 -18.232 -15.913 1.922 1.00 0.00 C ATOM 897 O HIS A 63 -18.657 -16.521 2.905 1.00 0.00 O ATOM 898 CB HIS A 63 -16.069 -17.140 2.195 1.00 0.00 C ATOM 899 CG HIS A 63 -14.779 -17.506 1.527 1.00 0.00 C ATOM 900 ND1 HIS A 63 -13.623 -16.768 1.666 1.00 0.00 N ATOM 901 CD2 HIS A 63 -14.467 -18.541 0.712 1.00 0.00 C ATOM 902 CE1 HIS A 63 -12.656 -17.332 0.965 1.00 0.00 C ATOM 903 NE2 HIS A 63 -13.142 -18.410 0.377 1.00 0.00 N ATOM 0 H HIS A 63 -15.687 -14.774 3.001 1.00 0.00 H new ATOM 0 HA HIS A 63 -16.631 -15.938 0.505 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -15.882 -16.958 3.253 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -16.754 -17.986 2.133 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -15.136 -19.324 0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -11.641 -16.973 0.886 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -12.618 -19.043 -0.228 1.00 0.00 H new ATOM 912 N LYS A 64 -19.020 -15.230 1.099 1.00 0.00 N ATOM 913 CA LYS A 64 -20.461 -15.155 1.305 1.00 0.00 C ATOM 914 C LYS A 64 -20.998 -16.463 1.877 1.00 0.00 C ATOM 915 O LYS A 64 -20.586 -17.547 1.464 1.00 0.00 O ATOM 916 CB LYS A 64 -21.170 -14.834 -0.013 1.00 0.00 C ATOM 917 CG LYS A 64 -22.487 -14.099 0.168 1.00 0.00 C ATOM 918 CD LYS A 64 -23.198 -13.894 -1.159 1.00 0.00 C ATOM 919 CE LYS A 64 -24.032 -15.108 -1.538 1.00 0.00 C ATOM 920 NZ LYS A 64 -25.018 -14.792 -2.608 1.00 0.00 N ATOM 0 H LYS A 64 -18.684 -14.720 0.282 1.00 0.00 H new ATOM 0 HA LYS A 64 -20.659 -14.357 2.021 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -20.509 -14.230 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -21.353 -15.763 -0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -23.130 -14.664 0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -22.304 -13.132 0.637 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -23.840 -13.015 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -22.463 -13.698 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -23.374 -15.909 -1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -24.558 -15.477 -0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -25.566 -15.645 -2.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -25.662 -14.045 -2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -24.515 -14.464 -3.458 1.00 0.00 H new ATOM 934 N SER A 65 -21.919 -16.354 2.829 1.00 0.00 N ATOM 935 CA SER A 65 -22.511 -17.529 3.459 1.00 0.00 C ATOM 936 C SER A 65 -23.857 -17.186 4.091 1.00 0.00 C ATOM 937 O SER A 65 -24.259 -16.025 4.131 1.00 0.00 O ATOM 938 CB SER A 65 -21.565 -18.094 4.520 1.00 0.00 C ATOM 939 OG SER A 65 -21.882 -19.443 4.819 1.00 0.00 O ATOM 0 H SER A 65 -22.272 -15.464 3.181 1.00 0.00 H new ATOM 0 HA SER A 65 -22.673 -18.283 2.688 1.00 0.00 H new ATOM 0 HB2 SER A 65 -20.536 -18.029 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 65 -21.629 -17.492 5.427 1.00 0.00 H new ATOM 0 HG SER A 65 -21.262 -19.782 5.498 1.00 0.00 H new ATOM 945 N GLY A 66 -24.549 -18.209 4.584 1.00 0.00 N ATOM 946 CA GLY A 66 -25.842 -17.997 5.208 1.00 0.00 C ATOM 947 C GLY A 66 -26.044 -18.867 6.433 1.00 0.00 C ATOM 948 O GLY A 66 -25.805 -18.446 7.565 1.00 0.00 O ATOM 0 H GLY A 66 -24.237 -19.180 4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -25.938 -16.949 5.491 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -26.630 -18.205 4.484 1.00 0.00 H new ATOM 952 N PRO A 67 -26.497 -20.110 6.213 1.00 0.00 N ATOM 953 CA PRO A 67 -26.743 -21.066 7.296 1.00 0.00 C ATOM 954 C PRO A 67 -25.452 -21.547 7.949 1.00 0.00 C ATOM 955 O PRO A 67 -24.361 -21.343 7.415 1.00 0.00 O ATOM 956 CB PRO A 67 -27.450 -22.227 6.591 1.00 0.00 C ATOM 957 CG PRO A 67 -26.998 -22.142 5.174 1.00 0.00 C ATOM 958 CD PRO A 67 -26.804 -20.678 4.889 1.00 0.00 C ATOM 0 HA PRO A 67 -27.324 -20.624 8.106 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -27.179 -23.184 7.036 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -28.533 -22.135 6.667 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -26.070 -22.695 5.026 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -27.738 -22.576 4.502 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -25.992 -20.511 4.182 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -27.699 -20.231 4.458 1.00 0.00 H new ATOM 966 N SER A 68 -25.582 -22.187 9.107 1.00 0.00 N ATOM 967 CA SER A 68 -24.424 -22.694 9.834 1.00 0.00 C ATOM 968 C SER A 68 -24.567 -24.188 10.109 1.00 0.00 C ATOM 969 O SER A 68 -25.402 -24.606 10.911 1.00 0.00 O ATOM 970 CB SER A 68 -24.251 -21.936 11.152 1.00 0.00 C ATOM 971 OG SER A 68 -24.042 -20.553 10.921 1.00 0.00 O ATOM 0 H SER A 68 -26.477 -22.367 9.562 1.00 0.00 H new ATOM 0 HA SER A 68 -23.540 -22.539 9.215 1.00 0.00 H new ATOM 0 HB2 SER A 68 -25.136 -22.075 11.774 1.00 0.00 H new ATOM 0 HB3 SER A 68 -23.406 -22.348 11.704 1.00 0.00 H new ATOM 0 HG SER A 68 -23.936 -20.090 11.778 1.00 0.00 H new ATOM 977 N SER A 69 -23.745 -24.988 9.437 1.00 0.00 N ATOM 978 CA SER A 69 -23.781 -26.436 9.605 1.00 0.00 C ATOM 979 C SER A 69 -23.974 -26.808 11.072 1.00 0.00 C ATOM 980 O SER A 69 -23.363 -26.215 11.960 1.00 0.00 O ATOM 981 CB SER A 69 -22.492 -27.065 9.073 1.00 0.00 C ATOM 982 OG SER A 69 -22.468 -27.058 7.656 1.00 0.00 O ATOM 0 H SER A 69 -23.046 -24.658 8.771 1.00 0.00 H new ATOM 0 HA SER A 69 -24.627 -26.822 9.036 1.00 0.00 H new ATOM 0 HB2 SER A 69 -21.631 -26.518 9.457 1.00 0.00 H new ATOM 0 HB3 SER A 69 -22.407 -28.089 9.436 1.00 0.00 H new ATOM 0 HG SER A 69 -21.633 -27.464 7.341 1.00 0.00 H new ATOM 988 N GLY A 70 -24.830 -27.796 11.318 1.00 0.00 N ATOM 989 CA GLY A 70 -25.090 -28.231 12.678 1.00 0.00 C ATOM 990 C GLY A 70 -26.504 -28.744 12.863 1.00 0.00 C ATOM 991 O GLY A 70 -27.272 -28.742 11.902 1.00 0.00 O ATOM 0 H GLY A 70 -25.348 -28.302 10.600 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -24.384 -29.017 12.946 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -24.916 -27.400 13.361 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 9.657 1.016 3.352 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.234 1.629 -4.148 1.00 0.00 ZN