USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=19 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+ -119:sc= 0.0806 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 5 SER OG : rot -23:sc= 0.533 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0359 K(o=-0.036,f=-0.99) USER MOD Single : A 13 GLN : amide:sc= -0.435 X(o=-0.43,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -177:sc= -2.83! (180deg=-2.87!) USER MOD Single : A 24 ASN : amide:sc= -1.41 X(o=-1.4,f=-1.3) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 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 11:sc= 0.1 USER MOD Single : A 51 GLN : amide:sc= -2.39! C(o=-2.4!,f=-11!) USER MOD Single : A 53 THR OG1 : rot 81:sc= 0.0271 USER MOD Single : A 56 MET CE :methyl -173:sc= 0 (180deg=-0.0376) USER MOD Single : A 57 LYS NZ :NH3+ 150:sc= -4.35! (180deg=-6.43!) USER MOD Single : A 61 SER OG : rot 154:sc= 0.625 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= -0.14 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.220 24.261 18.316 1.00 0.00 N ATOM 2 CA GLY A 1 12.512 23.053 17.932 1.00 0.00 C ATOM 3 C GLY A 1 13.228 22.283 16.840 1.00 0.00 C ATOM 4 O GLY A 1 14.325 22.657 16.425 1.00 0.00 O ATOM 0 H1 GLY A 1 13.482 24.205 19.321 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.080 24.358 17.739 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.606 25.087 18.164 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.393 22.412 18.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.511 23.316 17.590 1.00 0.00 H new ATOM 8 N SER A 2 12.607 21.204 16.375 1.00 0.00 N ATOM 9 CA SER A 2 13.194 20.376 15.328 1.00 0.00 C ATOM 10 C SER A 2 12.235 20.226 14.152 1.00 0.00 C ATOM 11 O SER A 2 11.046 19.966 14.335 1.00 0.00 O ATOM 12 CB SER A 2 13.558 18.997 15.883 1.00 0.00 C ATOM 13 OG SER A 2 12.395 18.254 16.204 1.00 0.00 O ATOM 0 H SER A 2 11.698 20.883 16.707 1.00 0.00 H new ATOM 0 HA SER A 2 14.100 20.869 14.975 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.151 18.451 15.149 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.178 19.111 16.773 1.00 0.00 H new ATOM 0 HG SER A 2 12.654 17.376 16.555 1.00 0.00 H new ATOM 19 N SER A 3 12.761 20.393 12.942 1.00 0.00 N ATOM 20 CA SER A 3 11.952 20.281 11.735 1.00 0.00 C ATOM 21 C SER A 3 11.479 18.845 11.529 1.00 0.00 C ATOM 22 O SER A 3 11.851 17.944 12.279 1.00 0.00 O ATOM 23 CB SER A 3 12.751 20.746 10.515 1.00 0.00 C ATOM 24 OG SER A 3 11.900 20.973 9.405 1.00 0.00 O ATOM 0 H SER A 3 13.744 20.606 12.773 1.00 0.00 H new ATOM 0 HA SER A 3 11.077 20.920 11.853 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.290 21.662 10.757 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.498 19.995 10.257 1.00 0.00 H new ATOM 0 HG SER A 3 12.434 21.271 8.639 1.00 0.00 H new ATOM 30 N GLY A 4 10.655 18.640 10.505 1.00 0.00 N ATOM 31 CA GLY A 4 10.144 17.313 10.219 1.00 0.00 C ATOM 32 C GLY A 4 10.977 16.582 9.184 1.00 0.00 C ATOM 33 O GLY A 4 12.166 16.859 9.026 1.00 0.00 O ATOM 0 H GLY A 4 10.333 19.370 9.869 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.120 16.730 11.140 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.116 17.391 9.865 1.00 0.00 H new ATOM 37 N SER A 5 10.352 15.644 8.479 1.00 0.00 N ATOM 38 CA SER A 5 11.045 14.867 7.458 1.00 0.00 C ATOM 39 C SER A 5 10.054 14.272 6.463 1.00 0.00 C ATOM 40 O SER A 5 8.849 14.243 6.712 1.00 0.00 O ATOM 41 CB SER A 5 11.866 13.751 8.107 1.00 0.00 C ATOM 42 OG SER A 5 12.734 14.267 9.101 1.00 0.00 O ATOM 0 H SER A 5 9.368 15.404 8.596 1.00 0.00 H new ATOM 0 HA SER A 5 11.716 15.536 6.920 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.197 13.014 8.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.448 13.233 7.345 1.00 0.00 H new ATOM 0 HG SER A 5 12.910 15.214 8.922 1.00 0.00 H new ATOM 48 N SER A 6 10.571 13.798 5.333 1.00 0.00 N ATOM 49 CA SER A 6 9.732 13.207 4.297 1.00 0.00 C ATOM 50 C SER A 6 9.523 11.717 4.552 1.00 0.00 C ATOM 51 O SER A 6 10.201 11.117 5.385 1.00 0.00 O ATOM 52 CB SER A 6 10.363 13.416 2.920 1.00 0.00 C ATOM 53 OG SER A 6 10.390 14.791 2.574 1.00 0.00 O ATOM 0 H SER A 6 11.567 13.812 5.112 1.00 0.00 H new ATOM 0 HA SER A 6 8.761 13.702 4.323 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.377 13.017 2.917 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.800 12.860 2.170 1.00 0.00 H new ATOM 0 HG SER A 6 10.800 14.898 1.690 1.00 0.00 H new ATOM 59 N GLY A 7 8.578 11.126 3.828 1.00 0.00 N ATOM 60 CA GLY A 7 8.294 9.712 3.989 1.00 0.00 C ATOM 61 C GLY A 7 7.212 9.226 3.046 1.00 0.00 C ATOM 62 O GLY A 7 6.040 9.568 3.207 1.00 0.00 O ATOM 0 H GLY A 7 8.003 11.602 3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.206 9.140 3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.988 9.521 5.017 1.00 0.00 H new ATOM 66 N TYR A 8 7.604 8.428 2.059 1.00 0.00 N ATOM 67 CA TYR A 8 6.658 7.898 1.084 1.00 0.00 C ATOM 68 C TYR A 8 6.248 6.473 1.442 1.00 0.00 C ATOM 69 O TYR A 8 5.100 6.218 1.808 1.00 0.00 O ATOM 70 CB TYR A 8 7.269 7.927 -0.318 1.00 0.00 C ATOM 71 CG TYR A 8 7.118 9.260 -1.017 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.065 10.263 -0.854 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.028 9.515 -1.839 1.00 0.00 C ATOM 74 CE1 TYR A 8 7.931 11.482 -1.489 1.00 0.00 C ATOM 75 CE2 TYR A 8 5.886 10.731 -2.480 1.00 0.00 C ATOM 76 CZ TYR A 8 6.840 11.711 -2.302 1.00 0.00 C ATOM 77 OH TYR A 8 6.702 12.924 -2.938 1.00 0.00 O ATOM 0 H TYR A 8 8.570 8.134 1.913 1.00 0.00 H new ATOM 0 HA TYR A 8 5.768 8.528 1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.329 7.681 -0.249 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.801 7.153 -0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.921 10.086 -0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.279 8.750 -1.980 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.676 12.252 -1.350 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.033 10.913 -3.117 1.00 0.00 H new ATOM 0 HH TYR A 8 5.881 12.921 -3.473 1.00 0.00 H new ATOM 87 N CYS A 9 7.194 5.547 1.335 1.00 0.00 N ATOM 88 CA CYS A 9 6.934 4.147 1.647 1.00 0.00 C ATOM 89 C CYS A 9 6.161 4.016 2.956 1.00 0.00 C ATOM 90 O CYS A 9 6.113 4.950 3.756 1.00 0.00 O ATOM 91 CB CYS A 9 8.249 3.370 1.739 1.00 0.00 C ATOM 92 SG CYS A 9 8.045 1.610 2.161 1.00 0.00 S ATOM 0 H CYS A 9 8.149 5.741 1.034 1.00 0.00 H new ATOM 0 HA CYS A 9 6.328 3.728 0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.771 3.446 0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.885 3.841 2.488 1.00 0.00 H new ATOM 97 N ILE A 10 5.557 2.851 3.165 1.00 0.00 N ATOM 98 CA ILE A 10 4.787 2.598 4.377 1.00 0.00 C ATOM 99 C ILE A 10 5.611 2.897 5.625 1.00 0.00 C ATOM 100 O ILE A 10 5.067 3.253 6.670 1.00 0.00 O ATOM 101 CB ILE A 10 4.296 1.140 4.437 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.429 0.181 4.064 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.103 0.944 3.513 1.00 0.00 C ATOM 104 CD1 ILE A 10 5.195 -1.240 4.527 1.00 0.00 C ATOM 0 H ILE A 10 5.586 2.068 2.512 1.00 0.00 H new ATOM 0 HA ILE A 10 3.924 3.263 4.347 1.00 0.00 H new ATOM 0 HB ILE A 10 3.981 0.920 5.457 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.556 0.185 2.981 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.361 0.547 4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.768 -0.092 3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.292 1.604 3.821 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.393 1.179 2.489 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.038 -1.863 4.228 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.098 -1.258 5.612 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.281 -1.624 4.074 1.00 0.00 H new ATOM 116 N CYS A 11 6.926 2.751 5.507 1.00 0.00 N ATOM 117 CA CYS A 11 7.828 3.007 6.624 1.00 0.00 C ATOM 118 C CYS A 11 8.109 4.500 6.765 1.00 0.00 C ATOM 119 O CYS A 11 9.000 4.906 7.510 1.00 0.00 O ATOM 120 CB CYS A 11 9.141 2.245 6.432 1.00 0.00 C ATOM 121 SG CYS A 11 10.087 2.755 4.961 1.00 0.00 S ATOM 0 H CYS A 11 7.391 2.457 4.649 1.00 0.00 H new ATOM 0 HA CYS A 11 7.344 2.659 7.536 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.762 2.384 7.317 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.923 1.179 6.360 1.00 0.00 H new ATOM 126 N ASN A 12 7.342 5.312 6.045 1.00 0.00 N ATOM 127 CA ASN A 12 7.508 6.760 6.090 1.00 0.00 C ATOM 128 C ASN A 12 8.975 7.144 5.923 1.00 0.00 C ATOM 129 O ASN A 12 9.525 7.895 6.728 1.00 0.00 O ATOM 130 CB ASN A 12 6.971 7.315 7.410 1.00 0.00 C ATOM 131 CG ASN A 12 5.455 7.346 7.450 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.801 7.584 6.435 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.889 7.104 8.627 1.00 0.00 N ATOM 0 H ASN A 12 6.599 4.992 5.423 1.00 0.00 H new ATOM 0 HA ASN A 12 6.941 7.192 5.265 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.341 6.706 8.235 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.356 8.323 7.561 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.873 7.111 8.715 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.471 6.911 9.443 1.00 0.00 H new ATOM 140 N GLN A 13 9.602 6.624 4.873 1.00 0.00 N ATOM 141 CA GLN A 13 11.005 6.914 4.601 1.00 0.00 C ATOM 142 C GLN A 13 11.190 7.418 3.173 1.00 0.00 C ATOM 143 O GLN A 13 10.397 7.106 2.286 1.00 0.00 O ATOM 144 CB GLN A 13 11.858 5.664 4.828 1.00 0.00 C ATOM 145 CG GLN A 13 11.905 5.215 6.279 1.00 0.00 C ATOM 146 CD GLN A 13 13.056 5.837 7.045 1.00 0.00 C ATOM 147 OE1 GLN A 13 14.038 5.167 7.367 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.942 7.126 7.342 1.00 0.00 N ATOM 0 H GLN A 13 9.161 6.000 4.197 1.00 0.00 H new ATOM 0 HA GLN A 13 11.329 7.696 5.287 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.466 4.851 4.217 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.874 5.860 4.484 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.966 5.476 6.767 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.993 4.129 6.317 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.111 7.644 7.056 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.685 7.599 7.856 1.00 0.00 H new ATOM 157 N VAL A 14 12.244 8.200 2.960 1.00 0.00 N ATOM 158 CA VAL A 14 12.534 8.748 1.640 1.00 0.00 C ATOM 159 C VAL A 14 12.659 7.639 0.600 1.00 0.00 C ATOM 160 O VAL A 14 13.098 6.531 0.909 1.00 0.00 O ATOM 161 CB VAL A 14 13.832 9.577 1.649 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.602 10.921 2.323 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.949 8.809 2.339 1.00 0.00 C ATOM 0 H VAL A 14 12.911 8.468 3.684 1.00 0.00 H new ATOM 0 HA VAL A 14 11.699 9.397 1.376 1.00 0.00 H new ATOM 0 HB VAL A 14 14.133 9.762 0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.530 11.493 2.320 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.834 11.473 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.277 10.762 3.351 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.859 9.409 2.336 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.660 8.592 3.367 1.00 0.00 H new ATOM 0 HG23 VAL A 14 15.130 7.874 1.808 1.00 0.00 H new ATOM 173 N SER A 15 12.272 7.946 -0.633 1.00 0.00 N ATOM 174 CA SER A 15 12.338 6.974 -1.719 1.00 0.00 C ATOM 175 C SER A 15 13.779 6.765 -2.174 1.00 0.00 C ATOM 176 O SER A 15 14.406 7.671 -2.723 1.00 0.00 O ATOM 177 CB SER A 15 11.481 7.437 -2.899 1.00 0.00 C ATOM 178 OG SER A 15 11.957 6.895 -4.118 1.00 0.00 O ATOM 0 H SER A 15 11.909 8.860 -0.906 1.00 0.00 H new ATOM 0 HA SER A 15 11.951 6.025 -1.348 1.00 0.00 H new ATOM 0 HB2 SER A 15 10.446 7.134 -2.742 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.489 8.526 -2.954 1.00 0.00 H new ATOM 0 HG SER A 15 11.392 7.204 -4.856 1.00 0.00 H new ATOM 184 N TYR A 16 14.298 5.565 -1.941 1.00 0.00 N ATOM 185 CA TYR A 16 15.665 5.236 -2.324 1.00 0.00 C ATOM 186 C TYR A 16 15.745 3.827 -2.904 1.00 0.00 C ATOM 187 O TYR A 16 14.751 3.103 -2.946 1.00 0.00 O ATOM 188 CB TYR A 16 16.598 5.355 -1.117 1.00 0.00 C ATOM 189 CG TYR A 16 16.176 4.506 0.061 1.00 0.00 C ATOM 190 CD1 TYR A 16 16.462 3.147 0.101 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.489 5.062 1.133 1.00 0.00 C ATOM 192 CE1 TYR A 16 16.078 2.367 1.174 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.102 4.291 2.212 1.00 0.00 C ATOM 194 CZ TYR A 16 15.399 2.944 2.228 1.00 0.00 C ATOM 195 OH TYR A 16 15.014 2.171 3.299 1.00 0.00 O ATOM 0 H TYR A 16 13.792 4.804 -1.488 1.00 0.00 H new ATOM 0 HA TYR A 16 15.980 5.944 -3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.606 5.069 -1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.643 6.398 -0.805 1.00 0.00 H new ATOM 0 HD1 TYR A 16 16.994 2.693 -0.722 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.253 6.116 1.123 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.308 1.312 1.188 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.570 4.740 3.038 1.00 0.00 H new ATOM 0 HH TYR A 16 14.547 2.730 3.955 1.00 0.00 H new ATOM 205 N GLY A 17 16.937 3.444 -3.352 1.00 0.00 N ATOM 206 CA GLY A 17 17.126 2.124 -3.924 1.00 0.00 C ATOM 207 C GLY A 17 16.027 1.752 -4.898 1.00 0.00 C ATOM 208 O GLY A 17 15.300 2.618 -5.383 1.00 0.00 O ATOM 0 H GLY A 17 17.775 4.025 -3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 17 18.088 2.087 -4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 17 17.162 1.386 -3.123 1.00 0.00 H new ATOM 212 N GLU A 18 15.906 0.460 -5.187 1.00 0.00 N ATOM 213 CA GLU A 18 14.889 -0.024 -6.113 1.00 0.00 C ATOM 214 C GLU A 18 13.499 0.065 -5.489 1.00 0.00 C ATOM 215 O GLU A 18 13.188 -0.648 -4.536 1.00 0.00 O ATOM 216 CB GLU A 18 15.185 -1.469 -6.522 1.00 0.00 C ATOM 217 CG GLU A 18 16.361 -1.603 -7.474 1.00 0.00 C ATOM 218 CD GLU A 18 16.224 -2.792 -8.405 1.00 0.00 C ATOM 219 OE1 GLU A 18 15.080 -3.119 -8.785 1.00 0.00 O ATOM 220 OE2 GLU A 18 17.261 -3.395 -8.754 1.00 0.00 O ATOM 0 H GLU A 18 16.500 -0.270 -4.793 1.00 0.00 H new ATOM 0 HA GLU A 18 14.912 0.609 -7.000 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.384 -2.058 -5.627 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.298 -1.894 -6.992 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.451 -0.692 -8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.281 -1.701 -6.898 1.00 0.00 H new ATOM 227 N MET A 19 12.668 0.948 -6.035 1.00 0.00 N ATOM 228 CA MET A 19 11.311 1.130 -5.532 1.00 0.00 C ATOM 229 C MET A 19 10.283 0.711 -6.578 1.00 0.00 C ATOM 230 O MET A 19 10.523 0.829 -7.780 1.00 0.00 O ATOM 231 CB MET A 19 11.084 2.590 -5.133 1.00 0.00 C ATOM 232 CG MET A 19 11.876 3.015 -3.907 1.00 0.00 C ATOM 233 SD MET A 19 10.997 2.692 -2.366 1.00 0.00 S ATOM 234 CE MET A 19 9.820 4.043 -2.359 1.00 0.00 C ATOM 0 H MET A 19 12.910 1.547 -6.824 1.00 0.00 H new ATOM 0 HA MET A 19 11.188 0.497 -4.653 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.354 3.233 -5.971 1.00 0.00 H new ATOM 0 HB3 MET A 19 10.022 2.745 -4.941 1.00 0.00 H new ATOM 0 HG2 MET A 19 12.830 2.487 -3.894 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.102 4.079 -3.976 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.236 4.012 -1.439 1.00 0.00 H new ATOM 0 HE2 MET A 19 10.354 4.991 -2.419 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.152 3.948 -3.215 1.00 0.00 H new ATOM 244 N VAL A 20 9.138 0.222 -6.114 1.00 0.00 N ATOM 245 CA VAL A 20 8.073 -0.213 -7.009 1.00 0.00 C ATOM 246 C VAL A 20 6.853 0.693 -6.894 1.00 0.00 C ATOM 247 O VAL A 20 6.106 0.625 -5.919 1.00 0.00 O ATOM 248 CB VAL A 20 7.651 -1.665 -6.715 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.048 -1.774 -5.322 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.671 -2.159 -7.769 1.00 0.00 C ATOM 0 H VAL A 20 8.924 0.117 -5.122 1.00 0.00 H new ATOM 0 HA VAL A 20 8.469 -0.156 -8.023 1.00 0.00 H new ATOM 0 HB VAL A 20 8.538 -2.297 -6.752 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.756 -2.807 -5.132 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.785 -1.463 -4.581 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.171 -1.130 -5.254 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.384 -3.186 -7.546 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.784 -1.525 -7.767 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.142 -2.120 -8.751 1.00 0.00 H new ATOM 260 N GLY A 21 6.656 1.542 -7.898 1.00 0.00 N ATOM 261 CA GLY A 21 5.524 2.450 -7.891 1.00 0.00 C ATOM 262 C GLY A 21 4.202 1.731 -8.074 1.00 0.00 C ATOM 263 O GLY A 21 4.055 0.907 -8.978 1.00 0.00 O ATOM 0 H GLY A 21 7.260 1.617 -8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.508 2.999 -6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.647 3.185 -8.686 1.00 0.00 H new ATOM 267 N CYS A 22 3.237 2.040 -7.215 1.00 0.00 N ATOM 268 CA CYS A 22 1.921 1.417 -7.284 1.00 0.00 C ATOM 269 C CYS A 22 1.251 1.708 -8.624 1.00 0.00 C ATOM 270 O CYS A 22 1.126 2.864 -9.029 1.00 0.00 O ATOM 271 CB CYS A 22 1.037 1.915 -6.140 1.00 0.00 C ATOM 272 SG CYS A 22 -0.511 0.977 -5.934 1.00 0.00 S ATOM 0 H CYS A 22 3.342 2.719 -6.462 1.00 0.00 H new ATOM 0 HA CYS A 22 2.052 0.339 -7.190 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.604 1.868 -5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.794 2.963 -6.313 1.00 0.00 H new ATOM 277 N ASP A 23 0.823 0.652 -9.306 1.00 0.00 N ATOM 278 CA ASP A 23 0.164 0.793 -10.599 1.00 0.00 C ATOM 279 C ASP A 23 -0.953 1.830 -10.530 1.00 0.00 C ATOM 280 O ASP A 23 -1.184 2.572 -11.483 1.00 0.00 O ATOM 281 CB ASP A 23 -0.400 -0.553 -11.058 1.00 0.00 C ATOM 282 CG ASP A 23 -1.395 -0.407 -12.193 1.00 0.00 C ATOM 283 OD1 ASP A 23 -2.554 -0.027 -11.921 1.00 0.00 O ATOM 284 OD2 ASP A 23 -1.015 -0.671 -13.352 1.00 0.00 O ATOM 0 H ASP A 23 0.920 -0.311 -8.985 1.00 0.00 H new ATOM 0 HA ASP A 23 0.906 1.132 -11.322 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.419 -1.197 -11.377 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.884 -1.047 -10.216 1.00 0.00 H new ATOM 289 N ASN A 24 -1.643 1.874 -9.395 1.00 0.00 N ATOM 290 CA ASN A 24 -2.737 2.819 -9.202 1.00 0.00 C ATOM 291 C ASN A 24 -2.203 4.210 -8.874 1.00 0.00 C ATOM 292 O ASN A 24 -1.827 4.488 -7.736 1.00 0.00 O ATOM 293 CB ASN A 24 -3.662 2.338 -8.082 1.00 0.00 C ATOM 294 CG ASN A 24 -4.975 3.097 -8.051 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.519 3.461 -9.093 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.490 3.338 -6.851 1.00 0.00 N ATOM 0 H ASN A 24 -1.464 1.267 -8.595 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.303 2.877 -10.132 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.863 1.275 -8.212 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.157 2.452 -7.123 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.372 3.844 -6.767 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.004 3.017 -6.014 1.00 0.00 H new ATOM 303 N GLN A 25 -2.174 5.079 -9.879 1.00 0.00 N ATOM 304 CA GLN A 25 -1.686 6.441 -9.697 1.00 0.00 C ATOM 305 C GLN A 25 -2.406 7.127 -8.541 1.00 0.00 C ATOM 306 O GLN A 25 -1.833 7.974 -7.855 1.00 0.00 O ATOM 307 CB GLN A 25 -1.874 7.248 -10.982 1.00 0.00 C ATOM 308 CG GLN A 25 -0.983 6.789 -12.125 1.00 0.00 C ATOM 309 CD GLN A 25 -1.494 7.240 -13.480 1.00 0.00 C ATOM 310 OE1 GLN A 25 -1.601 8.436 -13.750 1.00 0.00 O ATOM 311 NE2 GLN A 25 -1.813 6.281 -14.341 1.00 0.00 N ATOM 0 H GLN A 25 -2.482 4.864 -10.827 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.623 6.391 -9.460 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.916 7.180 -11.295 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.672 8.299 -10.774 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.025 7.176 -11.973 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.912 5.701 -12.111 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.709 5.302 -14.075 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.162 6.524 -15.268 1.00 0.00 H new ATOM 320 N ASP A 26 -3.664 6.756 -8.331 1.00 0.00 N ATOM 321 CA ASP A 26 -4.463 7.335 -7.257 1.00 0.00 C ATOM 322 C ASP A 26 -3.797 7.112 -5.903 1.00 0.00 C ATOM 323 O ASP A 26 -4.036 7.855 -4.951 1.00 0.00 O ATOM 324 CB ASP A 26 -5.868 6.731 -7.254 1.00 0.00 C ATOM 325 CG ASP A 26 -6.759 7.342 -6.190 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.379 7.296 -5.002 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.836 7.864 -6.546 1.00 0.00 O ATOM 0 H ASP A 26 -4.153 6.057 -8.890 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.538 8.408 -7.432 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.325 6.876 -8.233 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.798 5.656 -7.091 1.00 0.00 H new ATOM 332 N CYS A 27 -2.960 6.082 -5.824 1.00 0.00 N ATOM 333 CA CYS A 27 -2.260 5.758 -4.586 1.00 0.00 C ATOM 334 C CYS A 27 -1.593 6.999 -3.998 1.00 0.00 C ATOM 335 O CYS A 27 -0.939 7.772 -4.697 1.00 0.00 O ATOM 336 CB CYS A 27 -1.212 4.673 -4.838 1.00 0.00 C ATOM 337 SG CYS A 27 -0.743 3.733 -3.350 1.00 0.00 S ATOM 0 H CYS A 27 -2.750 5.458 -6.603 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.993 5.387 -3.869 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.595 3.980 -5.587 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.319 5.136 -5.259 1.00 0.00 H new ATOM 342 N PRO A 28 -1.762 7.193 -2.682 1.00 0.00 N ATOM 343 CA PRO A 28 -1.184 8.337 -1.970 1.00 0.00 C ATOM 344 C PRO A 28 0.334 8.244 -1.861 1.00 0.00 C ATOM 345 O PRO A 28 1.014 9.251 -1.656 1.00 0.00 O ATOM 346 CB PRO A 28 -1.825 8.252 -0.583 1.00 0.00 C ATOM 347 CG PRO A 28 -2.177 6.814 -0.415 1.00 0.00 C ATOM 348 CD PRO A 28 -2.530 6.311 -1.787 1.00 0.00 C ATOM 0 HA PRO A 28 -1.375 9.278 -2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.135 8.584 0.193 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.709 8.886 -0.516 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.341 6.254 0.003 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.015 6.695 0.272 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.250 5.265 -1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.601 6.380 -1.977 1.00 0.00 H new ATOM 356 N ILE A 29 0.860 7.032 -2.000 1.00 0.00 N ATOM 357 CA ILE A 29 2.299 6.810 -1.919 1.00 0.00 C ATOM 358 C ILE A 29 2.882 6.479 -3.289 1.00 0.00 C ATOM 359 O ILE A 29 3.852 7.097 -3.726 1.00 0.00 O ATOM 360 CB ILE A 29 2.638 5.670 -0.940 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.917 5.882 0.393 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.142 5.585 -0.728 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.184 4.790 1.404 1.00 0.00 C ATOM 0 H ILE A 29 0.312 6.189 -2.169 1.00 0.00 H new ATOM 0 HA ILE A 29 2.742 7.736 -1.553 1.00 0.00 H new ATOM 0 HB ILE A 29 2.297 4.728 -1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.224 6.839 0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.844 5.943 0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.366 4.775 -0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.634 5.392 -1.682 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.505 6.527 -0.316 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.641 5.006 2.324 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.851 3.833 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.252 4.743 1.615 1.00 0.00 H new ATOM 375 N GLU A 30 2.282 5.502 -3.961 1.00 0.00 N ATOM 376 CA GLU A 30 2.742 5.090 -5.282 1.00 0.00 C ATOM 377 C GLU A 30 4.248 4.844 -5.281 1.00 0.00 C ATOM 378 O GLU A 30 4.913 4.996 -6.306 1.00 0.00 O ATOM 379 CB GLU A 30 2.389 6.153 -6.324 1.00 0.00 C ATOM 380 CG GLU A 30 2.452 5.647 -7.755 1.00 0.00 C ATOM 381 CD GLU A 30 2.770 6.747 -8.750 1.00 0.00 C ATOM 382 OE1 GLU A 30 2.052 7.768 -8.756 1.00 0.00 O ATOM 383 OE2 GLU A 30 3.738 6.586 -9.522 1.00 0.00 O ATOM 0 H GLU A 30 1.477 4.981 -3.613 1.00 0.00 H new ATOM 0 HA GLU A 30 2.239 4.158 -5.539 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.385 6.527 -6.124 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.071 6.997 -6.215 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.210 4.867 -7.827 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.498 5.190 -8.017 1.00 0.00 H new ATOM 390 N TRP A 31 4.779 4.463 -4.125 1.00 0.00 N ATOM 391 CA TRP A 31 6.206 4.196 -3.990 1.00 0.00 C ATOM 392 C TRP A 31 6.497 3.424 -2.708 1.00 0.00 C ATOM 393 O TRP A 31 6.327 3.945 -1.605 1.00 0.00 O ATOM 394 CB TRP A 31 6.994 5.507 -3.999 1.00 0.00 C ATOM 395 CG TRP A 31 7.001 6.186 -5.335 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.209 7.226 -5.730 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.840 5.871 -6.452 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.505 7.577 -7.026 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.502 6.761 -7.491 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.845 4.926 -6.675 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.133 6.731 -8.731 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.470 4.897 -7.907 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.113 5.795 -8.922 1.00 0.00 C ATOM 0 H TRP A 31 4.243 4.332 -3.267 1.00 0.00 H new ATOM 0 HA TRP A 31 6.517 3.586 -4.838 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.569 6.183 -3.258 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.022 5.307 -3.696 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.460 7.703 -5.115 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.055 8.324 -7.555 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.128 4.231 -5.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.859 7.422 -9.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.247 4.170 -8.091 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.621 5.747 -9.874 1.00 0.00 H new ATOM 414 N PHE A 32 6.935 2.178 -2.859 1.00 0.00 N ATOM 415 CA PHE A 32 7.248 1.333 -1.712 1.00 0.00 C ATOM 416 C PHE A 32 8.563 0.589 -1.928 1.00 0.00 C ATOM 417 O PHE A 32 8.899 0.213 -3.052 1.00 0.00 O ATOM 418 CB PHE A 32 6.118 0.333 -1.465 1.00 0.00 C ATOM 419 CG PHE A 32 4.765 0.975 -1.345 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.219 1.677 -2.408 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.039 0.877 -0.168 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.975 2.268 -2.300 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.794 1.466 -0.055 1.00 0.00 C ATOM 424 CZ PHE A 32 2.262 2.164 -1.122 1.00 0.00 C ATOM 0 H PHE A 32 7.081 1.731 -3.764 1.00 0.00 H new ATOM 0 HA PHE A 32 7.353 1.975 -0.837 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.098 -0.389 -2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.329 -0.224 -0.552 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.772 1.763 -3.331 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.451 0.334 0.670 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.560 2.811 -3.136 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.237 1.381 0.867 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.290 2.627 -1.035 1.00 0.00 H new ATOM 434 N HIS A 33 9.303 0.380 -0.844 1.00 0.00 N ATOM 435 CA HIS A 33 10.581 -0.319 -0.914 1.00 0.00 C ATOM 436 C HIS A 33 10.379 -1.784 -1.289 1.00 0.00 C ATOM 437 O HIS A 33 9.296 -2.339 -1.102 1.00 0.00 O ATOM 438 CB HIS A 33 11.314 -0.220 0.424 1.00 0.00 C ATOM 439 CG HIS A 33 11.817 1.157 0.731 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.528 1.819 1.906 1.00 0.00 N ATOM 441 CD2 HIS A 33 12.594 1.997 0.009 1.00 0.00 C ATOM 442 CE1 HIS A 33 12.105 3.007 1.893 1.00 0.00 C ATOM 443 NE2 HIS A 33 12.759 3.140 0.753 1.00 0.00 N ATOM 0 H HIS A 33 9.040 0.685 0.093 1.00 0.00 H new ATOM 0 HA HIS A 33 11.185 0.156 -1.687 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.642 -0.539 1.221 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.155 -0.913 0.420 1.00 0.00 H new ATOM 0 HD2 HIS A 33 13.008 1.805 -0.970 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.051 3.744 2.680 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.299 3.958 0.471 1.00 0.00 H new ATOM 451 N TYR A 34 11.427 -2.403 -1.820 1.00 0.00 N ATOM 452 CA TYR A 34 11.364 -3.803 -2.225 1.00 0.00 C ATOM 453 C TYR A 34 11.396 -4.724 -1.009 1.00 0.00 C ATOM 454 O TYR A 34 10.791 -5.795 -1.011 1.00 0.00 O ATOM 455 CB TYR A 34 12.525 -4.137 -3.163 1.00 0.00 C ATOM 456 CG TYR A 34 12.213 -3.899 -4.623 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.453 -2.806 -5.021 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.679 -4.766 -5.603 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.165 -2.585 -6.354 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.396 -4.551 -6.939 1.00 0.00 C ATOM 461 CZ TYR A 34 11.639 -3.460 -7.309 1.00 0.00 C ATOM 462 OH TYR A 34 11.355 -3.242 -8.638 1.00 0.00 O ATOM 0 H TYR A 34 12.331 -1.958 -1.980 1.00 0.00 H new ATOM 0 HA TYR A 34 10.423 -3.960 -2.752 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.391 -3.537 -2.883 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.803 -5.182 -3.025 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.081 -2.118 -4.276 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.272 -5.622 -5.317 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.572 -1.731 -6.647 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.766 -5.234 -7.689 1.00 0.00 H new ATOM 0 HH TYR A 34 11.764 -3.949 -9.180 1.00 0.00 H new ATOM 472 N GLY A 35 12.107 -4.297 0.030 1.00 0.00 N ATOM 473 CA GLY A 35 12.205 -5.093 1.239 1.00 0.00 C ATOM 474 C GLY A 35 11.017 -4.897 2.161 1.00 0.00 C ATOM 475 O GLY A 35 10.683 -5.780 2.952 1.00 0.00 O ATOM 0 H GLY A 35 12.617 -3.414 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.283 -6.147 0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.120 -4.830 1.770 1.00 0.00 H new ATOM 479 N CYS A 36 10.378 -3.736 2.061 1.00 0.00 N ATOM 480 CA CYS A 36 9.223 -3.425 2.893 1.00 0.00 C ATOM 481 C CYS A 36 7.987 -4.179 2.411 1.00 0.00 C ATOM 482 O CYS A 36 7.139 -4.579 3.210 1.00 0.00 O ATOM 483 CB CYS A 36 8.951 -1.919 2.882 1.00 0.00 C ATOM 484 SG CYS A 36 10.102 -0.949 3.908 1.00 0.00 S ATOM 0 H CYS A 36 10.641 -2.995 1.411 1.00 0.00 H new ATOM 0 HA CYS A 36 9.445 -3.740 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.004 -1.558 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.933 -1.742 3.230 1.00 0.00 H new ATOM 489 N VAL A 37 7.891 -4.371 1.099 1.00 0.00 N ATOM 490 CA VAL A 37 6.760 -5.078 0.511 1.00 0.00 C ATOM 491 C VAL A 37 7.122 -6.525 0.193 1.00 0.00 C ATOM 492 O VAL A 37 6.249 -7.386 0.089 1.00 0.00 O ATOM 493 CB VAL A 37 6.276 -4.388 -0.778 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.881 -2.946 -0.495 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.349 -4.454 -1.854 1.00 0.00 C ATOM 0 H VAL A 37 8.583 -4.047 0.423 1.00 0.00 H new ATOM 0 HA VAL A 37 5.957 -5.060 1.248 1.00 0.00 H new ATOM 0 HB VAL A 37 5.396 -4.916 -1.143 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.542 -2.474 -1.417 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.076 -2.927 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.742 -2.403 -0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.989 -3.961 -2.757 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.250 -3.952 -1.501 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.578 -5.496 -2.076 1.00 0.00 H new ATOM 505 N GLY A 38 8.417 -6.786 0.041 1.00 0.00 N ATOM 506 CA GLY A 38 8.872 -8.131 -0.262 1.00 0.00 C ATOM 507 C GLY A 38 8.892 -8.413 -1.751 1.00 0.00 C ATOM 508 O GLY A 38 8.033 -9.130 -2.266 1.00 0.00 O ATOM 0 H GLY A 38 9.159 -6.091 0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.873 -8.273 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.221 -8.852 0.233 1.00 0.00 H new ATOM 512 N LEU A 39 9.874 -7.849 -2.445 1.00 0.00 N ATOM 513 CA LEU A 39 10.002 -8.042 -3.885 1.00 0.00 C ATOM 514 C LEU A 39 11.448 -8.342 -4.268 1.00 0.00 C ATOM 515 O LEU A 39 12.181 -7.458 -4.711 1.00 0.00 O ATOM 516 CB LEU A 39 9.512 -6.801 -4.633 1.00 0.00 C ATOM 517 CG LEU A 39 8.019 -6.761 -4.962 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.645 -5.425 -5.583 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.648 -7.907 -5.892 1.00 0.00 C ATOM 0 H LEU A 39 10.593 -7.254 -2.034 1.00 0.00 H new ATOM 0 HA LEU A 39 9.385 -8.895 -4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.756 -5.922 -4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.071 -6.719 -5.565 1.00 0.00 H new ATOM 0 HG LEU A 39 7.458 -6.876 -4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.579 -5.415 -5.810 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.874 -4.622 -4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.213 -5.279 -6.502 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.582 -7.863 -6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.217 -7.823 -6.818 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.879 -8.857 -5.409 1.00 0.00 H new ATOM 531 N THR A 40 11.852 -9.597 -4.096 1.00 0.00 N ATOM 532 CA THR A 40 13.210 -10.015 -4.423 1.00 0.00 C ATOM 533 C THR A 40 13.678 -9.385 -5.730 1.00 0.00 C ATOM 534 O THR A 40 14.842 -9.010 -5.866 1.00 0.00 O ATOM 535 CB THR A 40 13.314 -11.547 -4.539 1.00 0.00 C ATOM 536 OG1 THR A 40 12.512 -12.011 -5.631 1.00 0.00 O ATOM 537 CG2 THR A 40 12.863 -12.219 -3.251 1.00 0.00 C ATOM 0 H THR A 40 11.258 -10.342 -3.732 1.00 0.00 H new ATOM 0 HA THR A 40 13.850 -9.676 -3.609 1.00 0.00 H new ATOM 0 HB THR A 40 14.357 -11.806 -4.719 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.585 -12.986 -5.699 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.945 -13.301 -3.357 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.494 -11.886 -2.427 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.826 -11.952 -3.045 1.00 0.00 H new ATOM 545 N GLU A 41 12.764 -9.271 -6.688 1.00 0.00 N ATOM 546 CA GLU A 41 13.085 -8.686 -7.985 1.00 0.00 C ATOM 547 C GLU A 41 11.908 -7.879 -8.524 1.00 0.00 C ATOM 548 O GLU A 41 10.862 -7.783 -7.884 1.00 0.00 O ATOM 549 CB GLU A 41 13.467 -9.781 -8.983 1.00 0.00 C ATOM 550 CG GLU A 41 12.271 -10.471 -9.616 1.00 0.00 C ATOM 551 CD GLU A 41 12.562 -11.910 -9.998 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.326 -12.574 -9.267 1.00 0.00 O ATOM 553 OE2 GLU A 41 12.026 -12.371 -11.028 1.00 0.00 O ATOM 0 H GLU A 41 11.795 -9.576 -6.591 1.00 0.00 H new ATOM 0 HA GLU A 41 13.933 -8.014 -7.852 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.083 -9.345 -9.770 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.079 -10.526 -8.475 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.432 -10.446 -8.921 1.00 0.00 H new ATOM 0 HG3 GLU A 41 11.965 -9.918 -10.504 1.00 0.00 H new ATOM 560 N ALA A 42 12.088 -7.299 -9.707 1.00 0.00 N ATOM 561 CA ALA A 42 11.042 -6.502 -10.334 1.00 0.00 C ATOM 562 C ALA A 42 9.870 -7.376 -10.766 1.00 0.00 C ATOM 563 O ALA A 42 10.045 -8.460 -11.323 1.00 0.00 O ATOM 564 CB ALA A 42 11.602 -5.739 -11.525 1.00 0.00 C ATOM 0 H ALA A 42 12.949 -7.367 -10.250 1.00 0.00 H new ATOM 0 HA ALA A 42 10.675 -5.786 -9.598 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.809 -5.148 -11.984 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.401 -5.077 -11.190 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.998 -6.444 -12.256 1.00 0.00 H new ATOM 570 N PRO A 43 8.645 -6.897 -10.504 1.00 0.00 N ATOM 571 CA PRO A 43 7.419 -7.619 -10.858 1.00 0.00 C ATOM 572 C PRO A 43 7.187 -7.663 -12.364 1.00 0.00 C ATOM 573 O PRO A 43 7.005 -6.628 -13.006 1.00 0.00 O ATOM 574 CB PRO A 43 6.318 -6.809 -10.170 1.00 0.00 C ATOM 575 CG PRO A 43 6.882 -5.435 -10.044 1.00 0.00 C ATOM 576 CD PRO A 43 8.361 -5.612 -9.843 1.00 0.00 C ATOM 0 HA PRO A 43 7.456 -8.663 -10.546 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.401 -6.808 -10.759 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.070 -7.226 -9.194 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.677 -4.846 -10.938 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.434 -4.905 -9.203 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.928 -4.796 -10.291 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.622 -5.638 -8.785 1.00 0.00 H new ATOM 584 N LYS A 44 7.193 -8.868 -12.924 1.00 0.00 N ATOM 585 CA LYS A 44 6.981 -9.048 -14.356 1.00 0.00 C ATOM 586 C LYS A 44 5.593 -8.566 -14.765 1.00 0.00 C ATOM 587 O LYS A 44 5.451 -7.765 -15.688 1.00 0.00 O ATOM 588 CB LYS A 44 7.153 -10.521 -14.736 1.00 0.00 C ATOM 589 CG LYS A 44 8.602 -10.931 -14.939 1.00 0.00 C ATOM 590 CD LYS A 44 8.718 -12.121 -15.876 1.00 0.00 C ATOM 591 CE LYS A 44 8.767 -11.683 -17.331 1.00 0.00 C ATOM 592 NZ LYS A 44 10.153 -11.352 -17.764 1.00 0.00 N ATOM 0 H LYS A 44 7.342 -9.735 -12.408 1.00 0.00 H new ATOM 0 HA LYS A 44 7.724 -8.452 -14.886 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.714 -11.143 -13.956 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.596 -10.719 -15.652 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.165 -10.091 -15.345 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.049 -11.180 -13.977 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.617 -12.688 -15.635 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.870 -12.789 -15.724 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.369 -12.477 -17.963 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.125 -10.813 -17.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.144 -11.058 -18.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.524 -10.577 -17.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.760 -12.189 -17.655 1.00 0.00 H new ATOM 606 N GLY A 45 4.571 -9.058 -14.071 1.00 0.00 N ATOM 607 CA GLY A 45 3.209 -8.664 -14.377 1.00 0.00 C ATOM 608 C GLY A 45 2.829 -7.343 -13.737 1.00 0.00 C ATOM 609 O GLY A 45 3.575 -6.367 -13.819 1.00 0.00 O ATOM 0 H GLY A 45 4.663 -9.722 -13.302 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.090 -8.588 -15.458 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.524 -9.440 -14.035 1.00 0.00 H new ATOM 613 N LYS A 46 1.665 -7.310 -13.097 1.00 0.00 N ATOM 614 CA LYS A 46 1.186 -6.100 -12.440 1.00 0.00 C ATOM 615 C LYS A 46 1.306 -6.220 -10.924 1.00 0.00 C ATOM 616 O LYS A 46 0.900 -7.223 -10.338 1.00 0.00 O ATOM 617 CB LYS A 46 -0.269 -5.826 -12.827 1.00 0.00 C ATOM 618 CG LYS A 46 -0.449 -5.455 -14.289 1.00 0.00 C ATOM 619 CD LYS A 46 -0.228 -3.970 -14.519 1.00 0.00 C ATOM 620 CE LYS A 46 0.124 -3.676 -15.970 1.00 0.00 C ATOM 621 NZ LYS A 46 0.708 -2.317 -16.135 1.00 0.00 N ATOM 0 H LYS A 46 1.035 -8.109 -13.019 1.00 0.00 H new ATOM 0 HA LYS A 46 1.806 -5.267 -12.771 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.867 -6.711 -12.609 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.656 -5.018 -12.205 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.251 -6.027 -14.899 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.453 -5.729 -14.614 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.128 -3.420 -14.243 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.573 -3.616 -13.870 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.833 -4.422 -16.330 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.771 -3.764 -16.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.934 -2.156 -17.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.022 -1.603 -15.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.576 -2.241 -15.568 1.00 0.00 H new ATOM 635 N TRP A 47 1.864 -5.191 -10.296 1.00 0.00 N ATOM 636 CA TRP A 47 2.035 -5.181 -8.848 1.00 0.00 C ATOM 637 C TRP A 47 1.207 -4.071 -8.209 1.00 0.00 C ATOM 638 O TRP A 47 1.049 -2.993 -8.783 1.00 0.00 O ATOM 639 CB TRP A 47 3.511 -5.004 -8.489 1.00 0.00 C ATOM 640 CG TRP A 47 3.771 -5.029 -7.014 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.060 -6.124 -6.251 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.765 -3.907 -6.123 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.233 -5.751 -4.939 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.058 -4.397 -4.835 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.542 -2.538 -6.289 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.132 -3.564 -3.722 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.615 -1.713 -5.183 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.909 -2.227 -3.913 1.00 0.00 C ATOM 0 H TRP A 47 2.206 -4.353 -10.767 1.00 0.00 H new ATOM 0 HA TRP A 47 1.686 -6.138 -8.460 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.091 -5.794 -8.966 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.866 -4.058 -8.897 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.141 -7.135 -6.623 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.456 -6.381 -4.168 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.317 -2.132 -7.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.357 -3.959 -2.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.442 -0.653 -5.299 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.961 -1.555 -3.069 1.00 0.00 H new ATOM 659 N TYR A 48 0.680 -4.342 -7.020 1.00 0.00 N ATOM 660 CA TYR A 48 -0.134 -3.366 -6.305 1.00 0.00 C ATOM 661 C TYR A 48 0.209 -3.356 -4.818 1.00 0.00 C ATOM 662 O TYR A 48 0.152 -4.387 -4.148 1.00 0.00 O ATOM 663 CB TYR A 48 -1.620 -3.674 -6.495 1.00 0.00 C ATOM 664 CG TYR A 48 -2.098 -3.495 -7.918 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.488 -2.247 -8.388 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.162 -4.573 -8.791 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.927 -2.078 -9.688 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.598 -4.414 -10.092 1.00 0.00 C ATOM 669 CZ TYR A 48 -2.979 -3.165 -10.536 1.00 0.00 C ATOM 670 OH TYR A 48 -3.415 -3.002 -11.831 1.00 0.00 O ATOM 0 H TYR A 48 0.802 -5.229 -6.531 1.00 0.00 H new ATOM 0 HA TYR A 48 0.081 -2.380 -6.716 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.813 -4.700 -6.182 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.203 -3.026 -5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.448 -1.394 -7.726 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.866 -5.553 -8.447 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.227 -1.101 -10.038 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -2.640 -5.263 -10.758 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.479 -2.046 -12.037 1.00 0.00 H new ATOM 680 N CYS A 49 0.566 -2.182 -4.309 1.00 0.00 N ATOM 681 CA CYS A 49 0.919 -2.034 -2.902 1.00 0.00 C ATOM 682 C CYS A 49 -0.107 -2.725 -2.008 1.00 0.00 C ATOM 683 O CYS A 49 -1.263 -2.919 -2.384 1.00 0.00 O ATOM 684 CB CYS A 49 1.017 -0.552 -2.532 1.00 0.00 C ATOM 685 SG CYS A 49 -0.593 0.256 -2.264 1.00 0.00 S ATOM 0 H CYS A 49 0.619 -1.319 -4.850 1.00 0.00 H new ATOM 0 HA CYS A 49 1.889 -2.506 -2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.616 -0.454 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.548 -0.025 -3.325 1.00 0.00 H new ATOM 690 N PRO A 50 0.324 -3.105 -0.796 1.00 0.00 N ATOM 691 CA PRO A 50 -0.540 -3.779 0.176 1.00 0.00 C ATOM 692 C PRO A 50 -1.611 -2.852 0.740 1.00 0.00 C ATOM 693 O PRO A 50 -2.539 -3.299 1.414 1.00 0.00 O ATOM 694 CB PRO A 50 0.432 -4.207 1.279 1.00 0.00 C ATOM 695 CG PRO A 50 1.566 -3.246 1.177 1.00 0.00 C ATOM 696 CD PRO A 50 1.690 -2.905 -0.282 1.00 0.00 C ATOM 0 HA PRO A 50 -1.089 -4.607 -0.272 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.039 -4.162 2.261 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.769 -5.234 1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.375 -2.353 1.772 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.488 -3.689 1.554 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.028 -1.879 -0.428 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.408 -3.552 -0.786 1.00 0.00 H new ATOM 704 N GLN A 51 -1.477 -1.560 0.460 1.00 0.00 N ATOM 705 CA GLN A 51 -2.434 -0.570 0.941 1.00 0.00 C ATOM 706 C GLN A 51 -3.667 -0.526 0.044 1.00 0.00 C ATOM 707 O GLN A 51 -4.770 -0.228 0.503 1.00 0.00 O ATOM 708 CB GLN A 51 -1.782 0.812 1.002 1.00 0.00 C ATOM 709 CG GLN A 51 -1.095 1.103 2.326 1.00 0.00 C ATOM 710 CD GLN A 51 -0.414 2.457 2.346 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.740 2.579 2.756 1.00 0.00 O ATOM 712 NE2 GLN A 51 -1.127 3.485 1.900 1.00 0.00 N ATOM 0 H GLN A 51 -0.715 -1.174 -0.097 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.747 -0.860 1.944 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.052 0.896 0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.543 1.572 0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.830 1.059 3.130 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.357 0.326 2.526 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.081 3.339 1.569 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.721 4.421 1.888 1.00 0.00 H new ATOM 721 N CYS A 52 -3.472 -0.823 -1.236 1.00 0.00 N ATOM 722 CA CYS A 52 -4.568 -0.816 -2.198 1.00 0.00 C ATOM 723 C CYS A 52 -5.264 -2.173 -2.239 1.00 0.00 C ATOM 724 O CYS A 52 -6.465 -2.276 -1.986 1.00 0.00 O ATOM 725 CB CYS A 52 -4.049 -0.454 -3.591 1.00 0.00 C ATOM 726 SG CYS A 52 -3.711 1.322 -3.821 1.00 0.00 S ATOM 0 H CYS A 52 -2.565 -1.072 -1.632 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.292 -0.065 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.134 -1.015 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.780 -0.773 -4.334 1.00 0.00 H new ATOM 731 N THR A 53 -4.501 -3.214 -2.561 1.00 0.00 N ATOM 732 CA THR A 53 -5.044 -4.564 -2.636 1.00 0.00 C ATOM 733 C THR A 53 -5.957 -4.857 -1.451 1.00 0.00 C ATOM 734 O THR A 53 -6.925 -5.608 -1.572 1.00 0.00 O ATOM 735 CB THR A 53 -3.922 -5.619 -2.678 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.013 -5.325 -3.745 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.497 -7.014 -2.865 1.00 0.00 C ATOM 0 H THR A 53 -3.506 -3.147 -2.774 1.00 0.00 H new ATOM 0 HA THR A 53 -5.622 -4.621 -3.559 1.00 0.00 H new ATOM 0 HB THR A 53 -3.389 -5.588 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.381 -4.634 -3.455 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.686 -7.741 -2.892 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.165 -7.246 -2.036 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.053 -7.056 -3.802 1.00 0.00 H new ATOM 745 N ALA A 54 -5.643 -4.260 -0.306 1.00 0.00 N ATOM 746 CA ALA A 54 -6.437 -4.455 0.900 1.00 0.00 C ATOM 747 C ALA A 54 -7.754 -3.690 0.820 1.00 0.00 C ATOM 748 O ALA A 54 -8.795 -4.181 1.255 1.00 0.00 O ATOM 749 CB ALA A 54 -5.648 -4.024 2.127 1.00 0.00 C ATOM 0 H ALA A 54 -4.844 -3.637 -0.189 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.668 -5.517 0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.254 -4.175 3.021 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.737 -4.618 2.201 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.387 -2.969 2.040 1.00 0.00 H new ATOM 755 N ALA A 55 -7.700 -2.485 0.262 1.00 0.00 N ATOM 756 CA ALA A 55 -8.889 -1.653 0.124 1.00 0.00 C ATOM 757 C ALA A 55 -9.801 -2.177 -0.979 1.00 0.00 C ATOM 758 O ALA A 55 -11.013 -2.286 -0.796 1.00 0.00 O ATOM 759 CB ALA A 55 -8.494 -0.210 -0.155 1.00 0.00 C ATOM 0 H ALA A 55 -6.846 -2.063 -0.102 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.440 -1.692 1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.392 0.400 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.889 0.168 0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.918 -0.163 -1.079 1.00 0.00 H new ATOM 765 N MET A 56 -9.210 -2.500 -2.125 1.00 0.00 N ATOM 766 CA MET A 56 -9.970 -3.014 -3.259 1.00 0.00 C ATOM 767 C MET A 56 -10.729 -4.280 -2.875 1.00 0.00 C ATOM 768 O MET A 56 -11.855 -4.501 -3.321 1.00 0.00 O ATOM 769 CB MET A 56 -9.039 -3.300 -4.438 1.00 0.00 C ATOM 770 CG MET A 56 -8.340 -2.061 -4.975 1.00 0.00 C ATOM 771 SD MET A 56 -7.847 -2.235 -6.700 1.00 0.00 S ATOM 772 CE MET A 56 -6.696 -3.603 -6.588 1.00 0.00 C ATOM 0 H MET A 56 -8.208 -2.415 -2.293 1.00 0.00 H new ATOM 0 HA MET A 56 -10.693 -2.254 -3.554 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.287 -4.026 -4.129 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.614 -3.760 -5.242 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.004 -1.202 -4.876 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.458 -1.854 -4.368 1.00 0.00 H new ATOM 0 HE1 MET A 56 -6.211 -3.750 -7.553 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.942 -3.383 -5.832 1.00 0.00 H new ATOM 0 HE3 MET A 56 -7.234 -4.509 -6.311 1.00 0.00 H new ATOM 782 N LYS A 57 -10.104 -5.110 -2.046 1.00 0.00 N ATOM 783 CA LYS A 57 -10.720 -6.355 -1.602 1.00 0.00 C ATOM 784 C LYS A 57 -11.968 -6.078 -0.770 1.00 0.00 C ATOM 785 O LYS A 57 -13.014 -6.692 -0.980 1.00 0.00 O ATOM 786 CB LYS A 57 -9.722 -7.178 -0.784 1.00 0.00 C ATOM 787 CG LYS A 57 -8.820 -8.059 -1.633 1.00 0.00 C ATOM 788 CD LYS A 57 -8.212 -9.186 -0.815 1.00 0.00 C ATOM 789 CE LYS A 57 -6.984 -8.718 -0.048 1.00 0.00 C ATOM 790 NZ LYS A 57 -5.750 -8.796 -0.877 1.00 0.00 N ATOM 0 H LYS A 57 -9.171 -4.943 -1.668 1.00 0.00 H new ATOM 0 HA LYS A 57 -11.012 -6.922 -2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.104 -6.502 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.271 -7.805 -0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.393 -8.477 -2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.025 -7.454 -2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.954 -9.571 -0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.938 -10.009 -1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.133 -7.691 0.285 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.860 -9.328 0.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.083 -8.057 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.309 -9.730 -0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.995 -8.655 -1.878 1.00 0.00 H new ATOM 804 N ARG A 58 -11.851 -5.149 0.173 1.00 0.00 N ATOM 805 CA ARG A 58 -12.971 -4.791 1.036 1.00 0.00 C ATOM 806 C ARG A 58 -14.191 -4.397 0.208 1.00 0.00 C ATOM 807 O ARG A 58 -15.316 -4.390 0.708 1.00 0.00 O ATOM 808 CB ARG A 58 -12.578 -3.641 1.965 1.00 0.00 C ATOM 809 CG ARG A 58 -11.829 -4.091 3.208 1.00 0.00 C ATOM 810 CD ARG A 58 -11.971 -3.083 4.339 1.00 0.00 C ATOM 811 NE ARG A 58 -13.342 -3.008 4.836 1.00 0.00 N ATOM 812 CZ ARG A 58 -13.667 -2.505 6.022 1.00 0.00 C ATOM 813 NH1 ARG A 58 -12.725 -2.035 6.827 1.00 0.00 N ATOM 814 NH2 ARG A 58 -14.937 -2.471 6.404 1.00 0.00 N ATOM 0 H ARG A 58 -10.992 -4.631 0.359 1.00 0.00 H new ATOM 0 HA ARG A 58 -13.228 -5.663 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.958 -2.935 1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.478 -3.106 2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.209 -5.060 3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.774 -4.226 2.970 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -11.304 -3.358 5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.658 -2.099 3.989 1.00 0.00 H new ATOM 0 HE ARG A 58 -14.091 -3.361 4.240 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.747 -2.059 6.537 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.977 -1.649 7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -15.665 -2.831 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -15.185 -2.085 7.315 1.00 0.00 H new ATOM 828 N ARG A 59 -13.959 -4.070 -1.059 1.00 0.00 N ATOM 829 CA ARG A 59 -15.038 -3.674 -1.955 1.00 0.00 C ATOM 830 C ARG A 59 -15.498 -4.853 -2.808 1.00 0.00 C ATOM 831 O ARG A 59 -16.035 -4.671 -3.900 1.00 0.00 O ATOM 832 CB ARG A 59 -14.585 -2.525 -2.857 1.00 0.00 C ATOM 833 CG ARG A 59 -14.722 -1.155 -2.214 1.00 0.00 C ATOM 834 CD ARG A 59 -13.941 -0.099 -2.980 1.00 0.00 C ATOM 835 NE ARG A 59 -12.498 -0.277 -2.841 1.00 0.00 N ATOM 836 CZ ARG A 59 -11.601 0.448 -3.499 1.00 0.00 C ATOM 837 NH1 ARG A 59 -11.996 1.396 -4.338 1.00 0.00 N ATOM 838 NH2 ARG A 59 -10.305 0.226 -3.320 1.00 0.00 N ATOM 0 H ARG A 59 -13.034 -4.072 -1.488 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.877 -3.340 -1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -13.543 -2.683 -3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -15.169 -2.545 -3.777 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.774 -0.874 -2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -14.365 -1.198 -1.185 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -14.212 -0.142 -4.035 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -14.220 0.891 -2.620 1.00 0.00 H new ATOM 0 HE ARG A 59 -12.161 -0.998 -2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -12.991 1.570 -4.479 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -11.305 1.951 -4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -9.997 -0.503 -2.676 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -9.617 0.784 -3.826 1.00 0.00 H new ATOM 852 N GLY A 60 -15.282 -6.063 -2.301 1.00 0.00 N ATOM 853 CA GLY A 60 -15.679 -7.254 -3.029 1.00 0.00 C ATOM 854 C GLY A 60 -17.086 -7.153 -3.583 1.00 0.00 C ATOM 855 O GLY A 60 -17.967 -6.566 -2.954 1.00 0.00 O ATOM 0 H GLY A 60 -14.839 -6.240 -1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -14.981 -7.425 -3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -15.613 -8.119 -2.369 1.00 0.00 H new ATOM 859 N SER A 61 -17.298 -7.725 -4.764 1.00 0.00 N ATOM 860 CA SER A 61 -18.608 -7.691 -5.405 1.00 0.00 C ATOM 861 C SER A 61 -19.513 -8.787 -4.849 1.00 0.00 C ATOM 862 O SER A 61 -20.210 -9.471 -5.599 1.00 0.00 O ATOM 863 CB SER A 61 -18.462 -7.854 -6.919 1.00 0.00 C ATOM 864 OG SER A 61 -17.993 -9.150 -7.250 1.00 0.00 O ATOM 0 H SER A 61 -16.580 -8.217 -5.296 1.00 0.00 H new ATOM 0 HA SER A 61 -19.065 -6.724 -5.193 1.00 0.00 H new ATOM 0 HB2 SER A 61 -19.424 -7.678 -7.401 1.00 0.00 H new ATOM 0 HB3 SER A 61 -17.770 -7.104 -7.304 1.00 0.00 H new ATOM 0 HG SER A 61 -18.290 -9.384 -8.154 1.00 0.00 H new ATOM 870 N ARG A 62 -19.496 -8.947 -3.530 1.00 0.00 N ATOM 871 CA ARG A 62 -20.313 -9.959 -2.873 1.00 0.00 C ATOM 872 C ARG A 62 -21.630 -9.362 -2.384 1.00 0.00 C ATOM 873 O ARG A 62 -22.706 -9.883 -2.677 1.00 0.00 O ATOM 874 CB ARG A 62 -19.552 -10.575 -1.697 1.00 0.00 C ATOM 875 CG ARG A 62 -18.465 -11.549 -2.118 1.00 0.00 C ATOM 876 CD ARG A 62 -17.983 -12.387 -0.944 1.00 0.00 C ATOM 877 NE ARG A 62 -17.207 -11.599 0.010 1.00 0.00 N ATOM 878 CZ ARG A 62 -17.000 -11.966 1.269 1.00 0.00 C ATOM 879 NH1 ARG A 62 -17.508 -13.103 1.724 1.00 0.00 N ATOM 880 NH2 ARG A 62 -16.284 -11.195 2.077 1.00 0.00 N ATOM 0 H ARG A 62 -18.925 -8.389 -2.895 1.00 0.00 H new ATOM 0 HA ARG A 62 -20.536 -10.739 -3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -19.103 -9.776 -1.107 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -20.259 -11.091 -1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -18.845 -12.204 -2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -17.626 -10.998 -2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -18.841 -12.827 -0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -17.373 -13.212 -1.313 1.00 0.00 H new ATOM 0 HE ARG A 62 -16.802 -10.719 -0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -18.060 -13.698 1.106 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -17.347 -13.382 2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -15.892 -10.319 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -16.126 -11.478 3.044 1.00 0.00 H new ATOM 894 N HIS A 63 -21.535 -8.267 -1.637 1.00 0.00 N ATOM 895 CA HIS A 63 -22.719 -7.598 -1.107 1.00 0.00 C ATOM 896 C HIS A 63 -23.440 -6.821 -2.204 1.00 0.00 C ATOM 897 O HIS A 63 -22.828 -6.034 -2.927 1.00 0.00 O ATOM 898 CB HIS A 63 -22.331 -6.655 0.032 1.00 0.00 C ATOM 899 CG HIS A 63 -23.462 -5.800 0.513 1.00 0.00 C ATOM 900 ND1 HIS A 63 -23.640 -4.492 0.113 1.00 0.00 N ATOM 901 CD2 HIS A 63 -24.479 -6.073 1.364 1.00 0.00 C ATOM 902 CE1 HIS A 63 -24.716 -3.997 0.700 1.00 0.00 C ATOM 903 NE2 HIS A 63 -25.243 -4.937 1.463 1.00 0.00 N ATOM 0 H HIS A 63 -20.652 -7.824 -1.385 1.00 0.00 H new ATOM 0 HA HIS A 63 -23.396 -8.361 -0.722 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -21.951 -7.244 0.867 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -21.516 -6.012 -0.301 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -24.656 -7.010 1.871 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -25.099 -2.995 0.577 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -26.082 -4.835 2.034 1.00 0.00 H new ATOM 912 N LYS A 64 -24.744 -7.046 -2.323 1.00 0.00 N ATOM 913 CA LYS A 64 -25.550 -6.367 -3.331 1.00 0.00 C ATOM 914 C LYS A 64 -25.508 -4.855 -3.133 1.00 0.00 C ATOM 915 O LYS A 64 -25.984 -4.339 -2.122 1.00 0.00 O ATOM 916 CB LYS A 64 -26.997 -6.860 -3.273 1.00 0.00 C ATOM 917 CG LYS A 64 -27.142 -8.352 -3.518 1.00 0.00 C ATOM 918 CD LYS A 64 -28.538 -8.705 -4.004 1.00 0.00 C ATOM 919 CE LYS A 64 -28.756 -8.259 -5.442 1.00 0.00 C ATOM 920 NZ LYS A 64 -29.984 -8.862 -6.030 1.00 0.00 N ATOM 0 H LYS A 64 -25.266 -7.694 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 64 -25.133 -6.599 -4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -27.415 -6.619 -2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -27.586 -6.320 -4.014 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -26.407 -8.673 -4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -26.928 -8.895 -2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -28.689 -9.782 -3.929 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -29.279 -8.233 -3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -28.832 -7.172 -5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -27.891 -8.538 -6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -30.097 -8.533 -7.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -29.901 -9.899 -6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -30.813 -8.576 -5.471 1.00 0.00 H new ATOM 934 N SER A 65 -24.937 -4.151 -4.105 1.00 0.00 N ATOM 935 CA SER A 65 -24.832 -2.699 -4.036 1.00 0.00 C ATOM 936 C SER A 65 -25.742 -2.038 -5.067 1.00 0.00 C ATOM 937 O SER A 65 -26.585 -1.210 -4.728 1.00 0.00 O ATOM 938 CB SER A 65 -23.384 -2.260 -4.261 1.00 0.00 C ATOM 939 OG SER A 65 -23.154 -0.966 -3.731 1.00 0.00 O ATOM 0 H SER A 65 -24.540 -4.563 -4.949 1.00 0.00 H new ATOM 0 HA SER A 65 -25.150 -2.384 -3.042 1.00 0.00 H new ATOM 0 HB2 SER A 65 -22.707 -2.974 -3.791 1.00 0.00 H new ATOM 0 HB3 SER A 65 -23.161 -2.264 -5.328 1.00 0.00 H new ATOM 0 HG SER A 65 -22.221 -0.710 -3.886 1.00 0.00 H new ATOM 945 N GLY A 66 -25.562 -2.412 -6.331 1.00 0.00 N ATOM 946 CA GLY A 66 -26.373 -1.847 -7.394 1.00 0.00 C ATOM 947 C GLY A 66 -26.176 -2.562 -8.716 1.00 0.00 C ATOM 948 O GLY A 66 -25.993 -3.778 -8.767 1.00 0.00 O ATOM 0 H GLY A 66 -24.870 -3.096 -6.637 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -27.424 -1.897 -7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -26.125 -0.792 -7.514 1.00 0.00 H new ATOM 952 N PRO A 67 -26.216 -1.798 -9.817 1.00 0.00 N ATOM 953 CA PRO A 67 -26.043 -2.345 -11.166 1.00 0.00 C ATOM 954 C PRO A 67 -24.616 -2.814 -11.424 1.00 0.00 C ATOM 955 O PRO A 67 -24.305 -3.329 -12.498 1.00 0.00 O ATOM 956 CB PRO A 67 -26.390 -1.163 -12.075 1.00 0.00 C ATOM 957 CG PRO A 67 -26.112 0.045 -11.249 1.00 0.00 C ATOM 958 CD PRO A 67 -26.431 -0.341 -9.831 1.00 0.00 C ATOM 0 HA PRO A 67 -26.665 -3.225 -11.331 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -25.785 -1.170 -12.982 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -27.434 -1.197 -12.388 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -25.071 0.352 -11.345 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -26.724 0.887 -11.571 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -25.780 0.168 -9.120 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -27.456 -0.084 -9.565 1.00 0.00 H new ATOM 966 N SER A 68 -23.750 -2.634 -10.431 1.00 0.00 N ATOM 967 CA SER A 68 -22.354 -3.036 -10.552 1.00 0.00 C ATOM 968 C SER A 68 -22.244 -4.505 -10.948 1.00 0.00 C ATOM 969 O SER A 68 -22.853 -5.375 -10.325 1.00 0.00 O ATOM 970 CB SER A 68 -21.616 -2.795 -9.233 1.00 0.00 C ATOM 971 OG SER A 68 -20.212 -2.827 -9.421 1.00 0.00 O ATOM 0 H SER A 68 -23.991 -2.212 -9.534 1.00 0.00 H new ATOM 0 HA SER A 68 -21.894 -2.432 -11.334 1.00 0.00 H new ATOM 0 HB2 SER A 68 -21.909 -1.830 -8.820 1.00 0.00 H new ATOM 0 HB3 SER A 68 -21.906 -3.554 -8.506 1.00 0.00 H new ATOM 0 HG SER A 68 -19.764 -2.669 -8.564 1.00 0.00 H new ATOM 977 N SER A 69 -21.462 -4.774 -11.989 1.00 0.00 N ATOM 978 CA SER A 69 -21.274 -6.137 -12.472 1.00 0.00 C ATOM 979 C SER A 69 -19.893 -6.662 -12.092 1.00 0.00 C ATOM 980 O SER A 69 -19.055 -5.923 -11.579 1.00 0.00 O ATOM 981 CB SER A 69 -21.454 -6.192 -13.990 1.00 0.00 C ATOM 982 OG SER A 69 -21.487 -7.531 -14.452 1.00 0.00 O ATOM 0 H SER A 69 -20.949 -4.066 -12.514 1.00 0.00 H new ATOM 0 HA SER A 69 -22.026 -6.770 -12.001 1.00 0.00 H new ATOM 0 HB2 SER A 69 -22.378 -5.685 -14.268 1.00 0.00 H new ATOM 0 HB3 SER A 69 -20.638 -5.657 -14.476 1.00 0.00 H new ATOM 0 HG SER A 69 -21.605 -7.539 -15.425 1.00 0.00 H new ATOM 988 N GLY A 70 -19.664 -7.947 -12.350 1.00 0.00 N ATOM 989 CA GLY A 70 -18.384 -8.550 -12.029 1.00 0.00 C ATOM 990 C GLY A 70 -18.378 -9.207 -10.663 1.00 0.00 C ATOM 991 O GLY A 70 -19.134 -8.782 -9.791 1.00 0.00 O ATOM 0 H GLY A 70 -20.342 -8.580 -12.775 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -18.136 -9.293 -12.787 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -17.607 -7.786 -12.065 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 10.097 1.197 3.229 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.424 1.573 -3.903 1.00 0.00 ZN