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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 160:sc= -0.125 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0265 X(o=-0.027,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.185 X(o=-0.18,f=0) USER MOD Single : A 15 SER OG : rot 90:sc= 0.344 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -179:sc= -10.8! (180deg=-11!) USER MOD Single : A 24 ASN : amide:sc= -0.215 K(o=-0.21,f=-1!) USER MOD Single : A 25 GLN : amide:sc= -0.359 K(o=-0.36,f=-1.8) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 107:sc= 0.311 USER MOD Single : A 44 LYS NZ :NH3+ -145:sc= 0.196 (180deg=-1.23) USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0197) USER MOD Single : A 48 TYR OH : rot 165:sc= -0.134 USER MOD Single : A 51 GLN : amide:sc= -7.21! C(o=-7.2!,f=-17!) USER MOD Single : A 53 THR OG1 : rot 80:sc= 0.0118 USER MOD Single : A 56 MET CE :methyl -171:sc= -0.0898 (180deg=-0.391) 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= -1.66 X(o=-1.7,f=-1.5) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.931 19.355 16.043 1.00 0.00 N ATOM 2 CA GLY A 1 8.691 19.157 14.625 1.00 0.00 C ATOM 3 C GLY A 1 9.799 18.369 13.954 1.00 0.00 C ATOM 4 O GLY A 1 10.974 18.719 14.066 1.00 0.00 O ATOM 0 H1 GLY A 1 8.146 19.898 16.455 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.999 18.431 16.516 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.821 19.877 16.175 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.744 18.634 14.489 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.592 20.127 14.137 1.00 0.00 H new ATOM 8 N SER A 2 9.425 17.302 13.256 1.00 0.00 N ATOM 9 CA SER A 2 10.396 16.459 12.569 1.00 0.00 C ATOM 10 C SER A 2 10.345 16.689 11.062 1.00 0.00 C ATOM 11 O SER A 2 9.357 16.360 10.406 1.00 0.00 O ATOM 12 CB SER A 2 10.134 14.984 12.880 1.00 0.00 C ATOM 13 OG SER A 2 10.465 14.680 14.224 1.00 0.00 O ATOM 0 H SER A 2 8.456 17.001 13.151 1.00 0.00 H new ATOM 0 HA SER A 2 11.390 16.727 12.927 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.085 14.752 12.699 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.720 14.358 12.207 1.00 0.00 H new ATOM 0 HG SER A 2 10.287 13.732 14.398 1.00 0.00 H new ATOM 19 N SER A 3 11.418 17.257 10.520 1.00 0.00 N ATOM 20 CA SER A 3 11.495 17.536 9.090 1.00 0.00 C ATOM 21 C SER A 3 12.769 16.947 8.490 1.00 0.00 C ATOM 22 O SER A 3 13.704 16.599 9.210 1.00 0.00 O ATOM 23 CB SER A 3 11.450 19.044 8.840 1.00 0.00 C ATOM 24 OG SER A 3 10.204 19.590 9.239 1.00 0.00 O ATOM 0 H SER A 3 12.245 17.533 11.049 1.00 0.00 H new ATOM 0 HA SER A 3 10.637 17.069 8.607 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.256 19.531 9.388 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.617 19.246 7.782 1.00 0.00 H new ATOM 0 HG SER A 3 10.201 20.555 9.071 1.00 0.00 H new ATOM 30 N GLY A 4 12.796 16.839 7.166 1.00 0.00 N ATOM 31 CA GLY A 4 13.959 16.293 6.490 1.00 0.00 C ATOM 32 C GLY A 4 13.589 15.261 5.442 1.00 0.00 C ATOM 33 O GLY A 4 13.952 15.396 4.274 1.00 0.00 O ATOM 0 H GLY A 4 12.034 17.120 6.549 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.514 17.103 6.018 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.623 15.838 7.225 1.00 0.00 H new ATOM 37 N SER A 5 12.866 14.228 5.861 1.00 0.00 N ATOM 38 CA SER A 5 12.451 13.166 4.952 1.00 0.00 C ATOM 39 C SER A 5 11.087 13.475 4.342 1.00 0.00 C ATOM 40 O SER A 5 10.222 14.061 4.993 1.00 0.00 O ATOM 41 CB SER A 5 12.402 11.826 5.687 1.00 0.00 C ATOM 42 OG SER A 5 11.238 11.727 6.490 1.00 0.00 O ATOM 0 H SER A 5 12.555 14.104 6.825 1.00 0.00 H new ATOM 0 HA SER A 5 13.184 13.104 4.147 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.419 11.010 4.964 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.289 11.718 6.311 1.00 0.00 H new ATOM 0 HG SER A 5 11.229 10.861 6.948 1.00 0.00 H new ATOM 48 N SER A 6 10.903 13.076 3.087 1.00 0.00 N ATOM 49 CA SER A 6 9.646 13.313 2.387 1.00 0.00 C ATOM 50 C SER A 6 8.603 12.269 2.774 1.00 0.00 C ATOM 51 O SER A 6 7.427 12.394 2.434 1.00 0.00 O ATOM 52 CB SER A 6 9.869 13.290 0.874 1.00 0.00 C ATOM 53 OG SER A 6 8.941 14.130 0.209 1.00 0.00 O ATOM 0 H SER A 6 11.608 12.588 2.535 1.00 0.00 H new ATOM 0 HA SER A 6 9.276 14.296 2.678 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.885 13.614 0.648 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.771 12.269 0.504 1.00 0.00 H new ATOM 0 HG SER A 6 9.283 14.355 -0.681 1.00 0.00 H new ATOM 59 N GLY A 7 9.044 11.238 3.489 1.00 0.00 N ATOM 60 CA GLY A 7 8.137 10.187 3.912 1.00 0.00 C ATOM 61 C GLY A 7 7.233 9.716 2.790 1.00 0.00 C ATOM 62 O GLY A 7 6.209 10.337 2.506 1.00 0.00 O ATOM 0 H GLY A 7 10.013 11.112 3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.714 9.342 4.288 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.526 10.549 4.739 1.00 0.00 H new ATOM 66 N TYR A 8 7.613 8.615 2.149 1.00 0.00 N ATOM 67 CA TYR A 8 6.831 8.063 1.049 1.00 0.00 C ATOM 68 C TYR A 8 6.382 6.639 1.361 1.00 0.00 C ATOM 69 O TYR A 8 5.199 6.384 1.590 1.00 0.00 O ATOM 70 CB TYR A 8 7.648 8.081 -0.244 1.00 0.00 C ATOM 71 CG TYR A 8 7.510 9.365 -1.030 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.359 10.440 -0.798 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.529 9.504 -2.004 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.236 11.615 -1.514 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.399 10.675 -2.726 1.00 0.00 C ATOM 76 CZ TYR A 8 7.255 11.727 -2.477 1.00 0.00 C ATOM 77 OH TYR A 8 7.128 12.896 -3.192 1.00 0.00 O ATOM 0 H TYR A 8 8.457 8.088 2.373 1.00 0.00 H new ATOM 0 HA TYR A 8 5.944 8.684 0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.699 7.924 -0.002 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.338 7.246 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.128 10.356 -0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.856 8.682 -2.200 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.904 12.441 -1.321 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.632 10.766 -3.481 1.00 0.00 H new ATOM 0 HH TYR A 8 6.390 12.810 -3.831 1.00 0.00 H new ATOM 87 N CYS A 9 7.336 5.713 1.368 1.00 0.00 N ATOM 88 CA CYS A 9 7.041 4.314 1.652 1.00 0.00 C ATOM 89 C CYS A 9 6.245 4.177 2.946 1.00 0.00 C ATOM 90 O CYS A 9 6.198 5.101 3.759 1.00 0.00 O ATOM 91 CB CYS A 9 8.338 3.508 1.750 1.00 0.00 C ATOM 92 SG CYS A 9 8.087 1.727 2.035 1.00 0.00 S ATOM 0 H CYS A 9 8.320 5.907 1.180 1.00 0.00 H new ATOM 0 HA CYS A 9 6.438 3.922 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.906 3.641 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.944 3.913 2.560 1.00 0.00 H new ATOM 97 N ILE A 10 5.622 3.018 3.131 1.00 0.00 N ATOM 98 CA ILE A 10 4.829 2.760 4.326 1.00 0.00 C ATOM 99 C ILE A 10 5.645 3.006 5.591 1.00 0.00 C ATOM 100 O ILE A 10 5.100 3.368 6.634 1.00 0.00 O ATOM 101 CB ILE A 10 4.295 1.315 4.347 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.417 0.330 4.013 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.140 1.164 3.368 1.00 0.00 C ATOM 104 CD1 ILE A 10 5.134 -1.084 4.470 1.00 0.00 C ATOM 0 H ILE A 10 5.651 2.243 2.469 1.00 0.00 H new ATOM 0 HA ILE A 10 3.986 3.450 4.300 1.00 0.00 H new ATOM 0 HB ILE A 10 3.928 1.092 5.349 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.580 0.329 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.342 0.675 4.475 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.773 0.138 3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.335 1.844 3.647 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.483 1.401 2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.971 -1.728 4.200 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.000 -1.097 5.552 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.227 -1.448 3.988 1.00 0.00 H new ATOM 116 N CYS A 11 6.955 2.810 5.490 1.00 0.00 N ATOM 117 CA CYS A 11 7.849 3.012 6.625 1.00 0.00 C ATOM 118 C CYS A 11 8.093 4.498 6.867 1.00 0.00 C ATOM 119 O CYS A 11 8.927 4.875 7.689 1.00 0.00 O ATOM 120 CB CYS A 11 9.180 2.297 6.385 1.00 0.00 C ATOM 121 SG CYS A 11 10.061 2.848 4.889 1.00 0.00 S ATOM 0 H CYS A 11 7.422 2.511 4.634 1.00 0.00 H new ATOM 0 HA CYS A 11 7.373 2.592 7.511 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.824 2.451 7.251 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.996 1.225 6.311 1.00 0.00 H new ATOM 126 N ASN A 12 7.358 5.338 6.145 1.00 0.00 N ATOM 127 CA ASN A 12 7.495 6.784 6.281 1.00 0.00 C ATOM 128 C ASN A 12 8.939 7.218 6.051 1.00 0.00 C ATOM 129 O ASN A 12 9.479 8.032 6.800 1.00 0.00 O ATOM 130 CB ASN A 12 7.030 7.233 7.668 1.00 0.00 C ATOM 131 CG ASN A 12 5.536 7.492 7.721 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.793 6.768 8.384 1.00 0.00 O ATOM 133 ND2 ASN A 12 5.090 8.528 7.021 1.00 0.00 N ATOM 0 H ASN A 12 6.662 5.043 5.460 1.00 0.00 H new ATOM 0 HA ASN A 12 6.868 7.256 5.524 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.290 6.469 8.400 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.564 8.140 7.951 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.095 8.751 7.018 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.743 9.101 6.486 1.00 0.00 H new ATOM 140 N GLN A 13 9.558 6.668 5.012 1.00 0.00 N ATOM 141 CA GLN A 13 10.940 6.999 4.684 1.00 0.00 C ATOM 142 C GLN A 13 11.051 7.516 3.253 1.00 0.00 C ATOM 143 O GLN A 13 10.163 7.293 2.430 1.00 0.00 O ATOM 144 CB GLN A 13 11.837 5.773 4.867 1.00 0.00 C ATOM 145 CG GLN A 13 11.903 5.277 6.302 1.00 0.00 C ATOM 146 CD GLN A 13 13.028 5.919 7.091 1.00 0.00 C ATOM 147 OE1 GLN A 13 14.058 5.294 7.345 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.836 7.173 7.482 1.00 0.00 N ATOM 0 H GLN A 13 9.125 5.992 4.383 1.00 0.00 H new ATOM 0 HA GLN A 13 11.270 7.786 5.362 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.472 4.968 4.229 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.844 6.016 4.529 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.954 5.482 6.797 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.035 4.195 6.303 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.966 7.652 7.249 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.558 7.657 8.015 1.00 0.00 H new ATOM 157 N VAL A 14 12.148 8.209 2.964 1.00 0.00 N ATOM 158 CA VAL A 14 12.376 8.757 1.632 1.00 0.00 C ATOM 159 C VAL A 14 12.314 7.666 0.570 1.00 0.00 C ATOM 160 O VAL A 14 12.417 6.479 0.878 1.00 0.00 O ATOM 161 CB VAL A 14 13.740 9.468 1.544 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.726 10.755 2.354 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.853 8.544 2.016 1.00 0.00 C ATOM 0 H VAL A 14 12.892 8.404 3.634 1.00 0.00 H new ATOM 0 HA VAL A 14 11.584 9.483 1.449 1.00 0.00 H new ATOM 0 HB VAL A 14 13.929 9.726 0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.698 11.242 2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.955 11.421 1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.515 10.525 3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.810 9.062 1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.671 8.254 3.051 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.877 7.653 1.388 1.00 0.00 H new ATOM 173 N SER A 15 12.146 8.076 -0.683 1.00 0.00 N ATOM 174 CA SER A 15 12.067 7.132 -1.792 1.00 0.00 C ATOM 175 C SER A 15 13.455 6.832 -2.350 1.00 0.00 C ATOM 176 O SER A 15 13.925 7.502 -3.269 1.00 0.00 O ATOM 177 CB SER A 15 11.170 7.688 -2.900 1.00 0.00 C ATOM 178 OG SER A 15 9.812 7.705 -2.495 1.00 0.00 O ATOM 0 H SER A 15 12.062 9.055 -0.956 1.00 0.00 H new ATOM 0 HA SER A 15 11.636 6.204 -1.416 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.489 8.698 -3.158 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.277 7.081 -3.799 1.00 0.00 H new ATOM 0 HG SER A 15 9.612 8.558 -2.056 1.00 0.00 H new ATOM 184 N TYR A 16 14.105 5.819 -1.786 1.00 0.00 N ATOM 185 CA TYR A 16 15.440 5.430 -2.224 1.00 0.00 C ATOM 186 C TYR A 16 15.463 3.972 -2.671 1.00 0.00 C ATOM 187 O TYR A 16 14.456 3.271 -2.594 1.00 0.00 O ATOM 188 CB TYR A 16 16.452 5.646 -1.098 1.00 0.00 C ATOM 189 CG TYR A 16 16.318 4.653 0.035 1.00 0.00 C ATOM 190 CD1 TYR A 16 16.923 3.404 -0.035 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.586 4.964 1.174 1.00 0.00 C ATOM 192 CE1 TYR A 16 16.803 2.494 0.997 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.462 4.060 2.212 1.00 0.00 C ATOM 194 CZ TYR A 16 16.072 2.826 2.119 1.00 0.00 C ATOM 195 OH TYR A 16 15.949 1.923 3.149 1.00 0.00 O ATOM 0 H TYR A 16 13.729 5.253 -1.025 1.00 0.00 H new ATOM 0 HA TYR A 16 15.713 6.056 -3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.460 5.582 -1.509 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.333 6.655 -0.702 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.497 3.140 -0.911 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.106 5.928 1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 16 17.279 1.527 0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.891 4.318 3.091 1.00 0.00 H new ATOM 0 HH TYR A 16 15.404 2.314 3.863 1.00 0.00 H new ATOM 205 N GLY A 17 16.623 3.522 -3.140 1.00 0.00 N ATOM 206 CA GLY A 17 16.758 2.149 -3.593 1.00 0.00 C ATOM 207 C GLY A 17 15.669 1.751 -4.569 1.00 0.00 C ATOM 208 O GLY A 17 14.789 2.551 -4.886 1.00 0.00 O ATOM 0 H GLY A 17 17.471 4.083 -3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.731 2.020 -4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.732 1.481 -2.732 1.00 0.00 H new ATOM 212 N GLU A 18 15.730 0.513 -5.048 1.00 0.00 N ATOM 213 CA GLU A 18 14.742 0.012 -5.997 1.00 0.00 C ATOM 214 C GLU A 18 13.335 0.097 -5.412 1.00 0.00 C ATOM 215 O GLU A 18 13.010 -0.593 -4.447 1.00 0.00 O ATOM 216 CB GLU A 18 15.060 -1.434 -6.382 1.00 0.00 C ATOM 217 CG GLU A 18 16.021 -1.555 -7.552 1.00 0.00 C ATOM 218 CD GLU A 18 15.793 -2.812 -8.368 1.00 0.00 C ATOM 219 OE1 GLU A 18 15.829 -3.915 -7.783 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.578 -2.693 -9.593 1.00 0.00 O ATOM 0 H GLU A 18 16.452 -0.161 -4.795 1.00 0.00 H new ATOM 0 HA GLU A 18 14.784 0.635 -6.890 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.486 -1.946 -5.519 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.131 -1.947 -6.631 1.00 0.00 H new ATOM 0 HG2 GLU A 18 15.913 -0.683 -8.197 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.045 -1.550 -7.178 1.00 0.00 H new ATOM 227 N MET A 19 12.505 0.949 -6.005 1.00 0.00 N ATOM 228 CA MET A 19 11.132 1.124 -5.543 1.00 0.00 C ATOM 229 C MET A 19 10.139 0.711 -6.625 1.00 0.00 C ATOM 230 O MET A 19 10.416 0.837 -7.817 1.00 0.00 O ATOM 231 CB MET A 19 10.889 2.580 -5.140 1.00 0.00 C ATOM 232 CG MET A 19 11.651 3.000 -3.894 1.00 0.00 C ATOM 233 SD MET A 19 10.816 4.309 -2.977 1.00 0.00 S ATOM 234 CE MET A 19 9.384 3.428 -2.359 1.00 0.00 C ATOM 0 H MET A 19 12.758 1.528 -6.805 1.00 0.00 H new ATOM 0 HA MET A 19 10.982 0.484 -4.673 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.175 3.230 -5.967 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.822 2.729 -4.971 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.783 2.134 -3.245 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.647 3.340 -4.179 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.757 4.110 -1.784 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.813 3.029 -3.197 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.710 2.608 -1.719 1.00 0.00 H new ATOM 244 N VAL A 20 8.980 0.217 -6.200 1.00 0.00 N ATOM 245 CA VAL A 20 7.945 -0.214 -7.132 1.00 0.00 C ATOM 246 C VAL A 20 6.718 0.687 -7.045 1.00 0.00 C ATOM 247 O VAL A 20 5.996 0.676 -6.049 1.00 0.00 O ATOM 248 CB VAL A 20 7.519 -1.670 -6.864 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.070 -1.838 -5.421 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.418 -2.088 -7.827 1.00 0.00 C ATOM 0 H VAL A 20 8.735 0.105 -5.216 1.00 0.00 H new ATOM 0 HA VAL A 20 8.372 -0.147 -8.133 1.00 0.00 H new ATOM 0 HB VAL A 20 8.379 -2.319 -7.029 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.773 -2.873 -5.251 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.892 -1.581 -4.752 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.223 -1.180 -5.225 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.129 -3.119 -7.624 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.554 -1.437 -7.697 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.781 -2.008 -8.852 1.00 0.00 H new ATOM 260 N GLY A 21 6.488 1.467 -8.097 1.00 0.00 N ATOM 261 CA GLY A 21 5.347 2.364 -8.120 1.00 0.00 C ATOM 262 C GLY A 21 4.030 1.623 -8.244 1.00 0.00 C ATOM 263 O GLY A 21 3.815 0.880 -9.201 1.00 0.00 O ATOM 0 H GLY A 21 7.071 1.494 -8.933 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.340 2.961 -7.208 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.450 3.057 -8.955 1.00 0.00 H new ATOM 267 N CYS A 22 3.147 1.824 -7.272 1.00 0.00 N ATOM 268 CA CYS A 22 1.845 1.169 -7.273 1.00 0.00 C ATOM 269 C CYS A 22 1.115 1.411 -8.592 1.00 0.00 C ATOM 270 O CYS A 22 1.047 2.541 -9.077 1.00 0.00 O ATOM 271 CB CYS A 22 0.994 1.675 -6.107 1.00 0.00 C ATOM 272 SG CYS A 22 -0.586 0.790 -5.900 1.00 0.00 S ATOM 0 H CYS A 22 3.310 2.436 -6.473 1.00 0.00 H new ATOM 0 HA CYS A 22 2.006 0.097 -7.158 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.570 1.588 -5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.788 2.735 -6.255 1.00 0.00 H new ATOM 277 N ASP A 23 0.572 0.343 -9.166 1.00 0.00 N ATOM 278 CA ASP A 23 -0.153 0.440 -10.427 1.00 0.00 C ATOM 279 C ASP A 23 -1.252 1.494 -10.343 1.00 0.00 C ATOM 280 O ASP A 23 -1.551 2.173 -11.325 1.00 0.00 O ATOM 281 CB ASP A 23 -0.758 -0.916 -10.797 1.00 0.00 C ATOM 282 CG ASP A 23 -1.786 -0.808 -11.906 1.00 0.00 C ATOM 283 OD1 ASP A 23 -2.745 -0.023 -11.752 1.00 0.00 O ATOM 284 OD2 ASP A 23 -1.631 -1.509 -12.928 1.00 0.00 O ATOM 0 H ASP A 23 0.620 -0.599 -8.778 1.00 0.00 H new ATOM 0 HA ASP A 23 0.553 0.739 -11.202 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.038 -1.593 -11.108 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.224 -1.355 -9.915 1.00 0.00 H new ATOM 289 N ASN A 24 -1.851 1.625 -9.164 1.00 0.00 N ATOM 290 CA ASN A 24 -2.918 2.596 -8.952 1.00 0.00 C ATOM 291 C ASN A 24 -2.347 3.995 -8.737 1.00 0.00 C ATOM 292 O ASN A 24 -1.861 4.317 -7.654 1.00 0.00 O ATOM 293 CB ASN A 24 -3.772 2.192 -7.749 1.00 0.00 C ATOM 294 CG ASN A 24 -5.122 2.884 -7.739 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.681 3.192 -8.792 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.651 3.131 -6.547 1.00 0.00 N ATOM 0 H ASN A 24 -1.616 1.071 -8.341 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.543 2.611 -9.845 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.920 1.112 -7.759 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.237 2.432 -6.830 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.557 3.594 -6.477 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.151 2.858 -5.701 1.00 0.00 H new ATOM 303 N GLN A 25 -2.410 4.820 -9.777 1.00 0.00 N ATOM 304 CA GLN A 25 -1.898 6.183 -9.702 1.00 0.00 C ATOM 305 C GLN A 25 -2.562 6.951 -8.564 1.00 0.00 C ATOM 306 O GLN A 25 -1.968 7.864 -7.989 1.00 0.00 O ATOM 307 CB GLN A 25 -2.130 6.911 -11.028 1.00 0.00 C ATOM 308 CG GLN A 25 -0.984 6.758 -12.014 1.00 0.00 C ATOM 309 CD GLN A 25 -0.531 5.318 -12.165 1.00 0.00 C ATOM 310 OE1 GLN A 25 0.161 4.779 -11.301 1.00 0.00 O ATOM 311 NE2 GLN A 25 -0.922 4.687 -13.266 1.00 0.00 N ATOM 0 H GLN A 25 -2.810 4.569 -10.681 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.827 6.132 -9.506 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.045 6.533 -11.485 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.288 7.971 -10.828 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.293 7.141 -12.986 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.142 7.367 -11.684 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.495 5.173 -13.956 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.649 3.717 -13.422 1.00 0.00 H new ATOM 320 N ASP A 26 -3.796 6.576 -8.244 1.00 0.00 N ATOM 321 CA ASP A 26 -4.540 7.230 -7.174 1.00 0.00 C ATOM 322 C ASP A 26 -3.858 7.013 -5.827 1.00 0.00 C ATOM 323 O ASP A 26 -4.071 7.774 -4.882 1.00 0.00 O ATOM 324 CB ASP A 26 -5.974 6.701 -7.125 1.00 0.00 C ATOM 325 CG ASP A 26 -6.648 6.725 -8.483 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.643 7.794 -9.127 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.180 5.675 -8.901 1.00 0.00 O ATOM 0 H ASP A 26 -4.302 5.823 -8.710 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.562 8.300 -7.381 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.968 5.680 -6.744 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.555 7.300 -6.424 1.00 0.00 H new ATOM 332 N CYS A 27 -3.038 5.971 -5.745 1.00 0.00 N ATOM 333 CA CYS A 27 -2.326 5.652 -4.514 1.00 0.00 C ATOM 334 C CYS A 27 -1.640 6.891 -3.946 1.00 0.00 C ATOM 335 O CYS A 27 -0.989 7.654 -4.660 1.00 0.00 O ATOM 336 CB CYS A 27 -1.290 4.555 -4.769 1.00 0.00 C ATOM 337 SG CYS A 27 -0.840 3.598 -3.285 1.00 0.00 S ATOM 0 H CYS A 27 -2.850 5.332 -6.518 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.053 5.294 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.678 3.872 -5.525 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.390 5.009 -5.182 1.00 0.00 H new ATOM 342 N PRO A 28 -1.789 7.098 -2.629 1.00 0.00 N ATOM 343 CA PRO A 28 -1.192 8.243 -1.935 1.00 0.00 C ATOM 344 C PRO A 28 0.327 8.138 -1.846 1.00 0.00 C ATOM 345 O PRO A 28 1.015 9.135 -1.623 1.00 0.00 O ATOM 346 CB PRO A 28 -1.815 8.176 -0.539 1.00 0.00 C ATOM 347 CG PRO A 28 -2.175 6.742 -0.353 1.00 0.00 C ATOM 348 CD PRO A 28 -2.552 6.230 -1.716 1.00 0.00 C ATOM 0 HA PRO A 28 -1.383 9.181 -2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.112 8.510 0.224 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.693 8.817 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.337 6.179 0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.004 6.635 0.347 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.283 5.181 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.625 6.307 -1.892 1.00 0.00 H new ATOM 356 N ILE A 29 0.844 6.927 -2.023 1.00 0.00 N ATOM 357 CA ILE A 29 2.281 6.694 -1.965 1.00 0.00 C ATOM 358 C ILE A 29 2.848 6.404 -3.350 1.00 0.00 C ATOM 359 O ILE A 29 3.796 7.053 -3.791 1.00 0.00 O ATOM 360 CB ILE A 29 2.624 5.522 -1.027 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.908 5.688 0.315 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.129 5.429 -0.822 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.023 4.478 1.215 1.00 0.00 C ATOM 0 H ILE A 29 0.288 6.092 -2.208 1.00 0.00 H new ATOM 0 HA ILE A 29 2.732 7.606 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 29 2.282 4.596 -1.488 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.319 6.555 0.832 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.854 5.896 0.132 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.355 4.596 -0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.618 5.269 -1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.494 6.356 -0.379 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.492 4.667 2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.586 3.612 0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.074 4.282 1.429 1.00 0.00 H new ATOM 375 N GLU A 30 2.260 5.427 -4.032 1.00 0.00 N ATOM 376 CA GLU A 30 2.706 5.052 -5.369 1.00 0.00 C ATOM 377 C GLU A 30 4.211 4.798 -5.388 1.00 0.00 C ATOM 378 O GLU A 30 4.861 4.936 -6.425 1.00 0.00 O ATOM 379 CB GLU A 30 2.350 6.148 -6.375 1.00 0.00 C ATOM 380 CG GLU A 30 2.394 5.683 -7.821 1.00 0.00 C ATOM 381 CD GLU A 30 2.763 6.798 -8.781 1.00 0.00 C ATOM 382 OE1 GLU A 30 3.866 7.365 -8.634 1.00 0.00 O ATOM 383 OE2 GLU A 30 1.950 7.103 -9.678 1.00 0.00 O ATOM 0 H GLU A 30 1.474 4.880 -3.681 1.00 0.00 H new ATOM 0 HA GLU A 30 2.195 4.131 -5.650 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.351 6.523 -6.153 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.039 6.983 -6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.117 4.872 -7.916 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.421 5.277 -8.098 1.00 0.00 H new ATOM 390 N TRP A 31 4.757 4.427 -4.236 1.00 0.00 N ATOM 391 CA TRP A 31 6.185 4.155 -4.120 1.00 0.00 C ATOM 392 C TRP A 31 6.491 3.388 -2.838 1.00 0.00 C ATOM 393 O TRP A 31 6.441 3.947 -1.742 1.00 0.00 O ATOM 394 CB TRP A 31 6.979 5.462 -4.148 1.00 0.00 C ATOM 395 CG TRP A 31 6.936 6.154 -5.477 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.143 7.210 -5.825 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.717 5.837 -6.634 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.385 7.569 -7.129 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.347 6.743 -7.647 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.695 4.879 -6.912 1.00 0.00 C ATOM 401 CZ2 TRP A 31 7.920 6.715 -8.916 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.263 4.852 -8.171 1.00 0.00 C ATOM 403 CH2 TRP A 31 8.875 5.766 -9.160 1.00 0.00 C ATOM 0 H TRP A 31 4.233 4.308 -3.369 1.00 0.00 H new ATOM 0 HA TRP A 31 6.482 3.540 -4.969 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.587 6.133 -3.384 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.017 5.254 -3.888 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.431 7.692 -5.172 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.923 8.328 -7.630 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.002 4.172 -6.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.621 7.417 -9.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.019 4.114 -8.397 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.339 5.720 -10.134 1.00 0.00 H new ATOM 414 N PHE A 32 6.806 2.105 -2.982 1.00 0.00 N ATOM 415 CA PHE A 32 7.119 1.261 -1.835 1.00 0.00 C ATOM 416 C PHE A 32 8.440 0.526 -2.044 1.00 0.00 C ATOM 417 O PHE A 32 8.767 0.120 -3.160 1.00 0.00 O ATOM 418 CB PHE A 32 5.994 0.253 -1.594 1.00 0.00 C ATOM 419 CG PHE A 32 4.647 0.892 -1.407 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.023 1.544 -2.459 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.005 0.840 -0.180 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.783 2.132 -2.290 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.766 1.426 -0.006 1.00 0.00 C ATOM 424 CZ PHE A 32 2.155 2.074 -1.062 1.00 0.00 C ATOM 0 H PHE A 32 6.851 1.627 -3.882 1.00 0.00 H new ATOM 0 HA PHE A 32 7.216 1.903 -0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.947 -0.435 -2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.232 -0.341 -0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.511 1.593 -3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.478 0.336 0.649 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.306 2.636 -3.118 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.275 1.378 0.955 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.187 2.535 -0.927 1.00 0.00 H new ATOM 434 N HIS A 33 9.195 0.357 -0.963 1.00 0.00 N ATOM 435 CA HIS A 33 10.480 -0.329 -1.028 1.00 0.00 C ATOM 436 C HIS A 33 10.287 -1.818 -1.303 1.00 0.00 C ATOM 437 O HIS A 33 9.240 -2.386 -0.995 1.00 0.00 O ATOM 438 CB HIS A 33 11.251 -0.136 0.278 1.00 0.00 C ATOM 439 CG HIS A 33 11.495 1.301 0.623 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.583 1.759 1.921 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.671 2.384 -0.170 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.801 3.062 1.911 1.00 0.00 C ATOM 443 NE2 HIS A 33 11.860 3.466 0.655 1.00 0.00 N ATOM 0 H HIS A 33 8.939 0.686 -0.032 1.00 0.00 H new ATOM 0 HA HIS A 33 11.054 0.103 -1.848 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.697 -0.607 1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.209 -0.651 0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.664 2.395 -1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.912 3.690 2.782 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.020 4.425 0.348 1.00 0.00 H new ATOM 451 N TYR A 34 11.305 -2.443 -1.886 1.00 0.00 N ATOM 452 CA TYR A 34 11.246 -3.864 -2.206 1.00 0.00 C ATOM 453 C TYR A 34 11.349 -4.712 -0.941 1.00 0.00 C ATOM 454 O TYR A 34 10.704 -5.753 -0.824 1.00 0.00 O ATOM 455 CB TYR A 34 12.369 -4.236 -3.175 1.00 0.00 C ATOM 456 CG TYR A 34 12.023 -3.988 -4.626 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.217 -2.919 -4.996 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.504 -4.823 -5.628 1.00 0.00 C ATOM 459 CE1 TYR A 34 10.898 -2.689 -6.320 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.192 -4.600 -6.955 1.00 0.00 C ATOM 461 CZ TYR A 34 11.388 -3.532 -7.296 1.00 0.00 C ATOM 462 OH TYR A 34 11.074 -3.306 -8.616 1.00 0.00 O ATOM 0 H TYR A 34 12.180 -1.988 -2.146 1.00 0.00 H new ATOM 0 HA TYR A 34 10.285 -4.065 -2.679 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.262 -3.665 -2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.617 -5.289 -3.044 1.00 0.00 H new ATOM 0 HD1 TYR A 34 10.833 -2.256 -4.235 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.133 -5.661 -5.364 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.269 -1.854 -6.590 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.575 -5.258 -7.721 1.00 0.00 H new ATOM 0 HH TYR A 34 11.499 -3.989 -9.175 1.00 0.00 H new ATOM 472 N GLY A 35 12.165 -4.256 0.004 1.00 0.00 N ATOM 473 CA GLY A 35 12.338 -4.983 1.248 1.00 0.00 C ATOM 474 C GLY A 35 11.163 -4.809 2.190 1.00 0.00 C ATOM 475 O GLY A 35 10.896 -5.670 3.029 1.00 0.00 O ATOM 0 H GLY A 35 12.709 -3.396 -0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.471 -6.043 1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.248 -4.642 1.741 1.00 0.00 H new ATOM 479 N CYS A 36 10.459 -3.690 2.054 1.00 0.00 N ATOM 480 CA CYS A 36 9.307 -3.403 2.900 1.00 0.00 C ATOM 481 C CYS A 36 8.092 -4.214 2.459 1.00 0.00 C ATOM 482 O CYS A 36 7.330 -4.712 3.288 1.00 0.00 O ATOM 483 CB CYS A 36 8.978 -1.909 2.861 1.00 0.00 C ATOM 484 SG CYS A 36 10.007 -0.892 3.967 1.00 0.00 S ATOM 0 H CYS A 36 10.667 -2.967 1.365 1.00 0.00 H new ATOM 0 HA CYS A 36 9.559 -3.686 3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.096 -1.548 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.930 -1.771 3.129 1.00 0.00 H new ATOM 489 N VAL A 37 7.918 -4.344 1.148 1.00 0.00 N ATOM 490 CA VAL A 37 6.798 -5.096 0.595 1.00 0.00 C ATOM 491 C VAL A 37 7.179 -6.552 0.353 1.00 0.00 C ATOM 492 O VAL A 37 6.320 -7.432 0.319 1.00 0.00 O ATOM 493 CB VAL A 37 6.305 -4.478 -0.727 1.00 0.00 C ATOM 494 CG1 VAL A 37 6.043 -2.990 -0.557 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.313 -4.727 -1.839 1.00 0.00 C ATOM 0 H VAL A 37 8.539 -3.938 0.448 1.00 0.00 H new ATOM 0 HA VAL A 37 5.994 -5.052 1.330 1.00 0.00 H new ATOM 0 HB VAL A 37 5.366 -4.957 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.696 -2.571 -1.502 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.282 -2.840 0.208 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.964 -2.491 -0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.949 -4.284 -2.766 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.269 -4.276 -1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.445 -5.800 -1.977 1.00 0.00 H new ATOM 505 N GLY A 38 8.475 -6.799 0.185 1.00 0.00 N ATOM 506 CA GLY A 38 8.948 -8.150 -0.052 1.00 0.00 C ATOM 507 C GLY A 38 8.973 -8.505 -1.526 1.00 0.00 C ATOM 508 O GLY A 38 8.185 -9.332 -1.987 1.00 0.00 O ATOM 0 H GLY A 38 9.205 -6.087 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.951 -8.259 0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.307 -8.854 0.477 1.00 0.00 H new ATOM 512 N LEU A 39 9.880 -7.879 -2.268 1.00 0.00 N ATOM 513 CA LEU A 39 10.005 -8.132 -3.699 1.00 0.00 C ATOM 514 C LEU A 39 11.459 -8.383 -4.083 1.00 0.00 C ATOM 515 O LEU A 39 12.137 -7.496 -4.603 1.00 0.00 O ATOM 516 CB LEU A 39 9.451 -6.950 -4.496 1.00 0.00 C ATOM 517 CG LEU A 39 7.950 -6.982 -4.790 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.479 -5.633 -5.309 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.626 -8.083 -5.789 1.00 0.00 C ATOM 0 H LEU A 39 10.540 -7.192 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 39 9.427 -9.025 -3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.674 -6.033 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.985 -6.895 -5.444 1.00 0.00 H new ATOM 0 HG LEU A 39 7.421 -7.195 -3.861 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.409 -5.675 -5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.676 -4.866 -4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.014 -5.389 -6.227 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.554 -8.091 -5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.165 -7.901 -6.719 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.927 -9.047 -5.378 1.00 0.00 H new ATOM 531 N THR A 40 11.933 -9.598 -3.825 1.00 0.00 N ATOM 532 CA THR A 40 13.307 -9.966 -4.145 1.00 0.00 C ATOM 533 C THR A 40 13.716 -9.430 -5.512 1.00 0.00 C ATOM 534 O THR A 40 14.891 -9.159 -5.756 1.00 0.00 O ATOM 535 CB THR A 40 13.498 -11.494 -4.127 1.00 0.00 C ATOM 536 OG1 THR A 40 12.692 -12.101 -5.144 1.00 0.00 O ATOM 537 CG2 THR A 40 13.126 -12.070 -2.768 1.00 0.00 C ATOM 0 H THR A 40 11.386 -10.344 -3.395 1.00 0.00 H new ATOM 0 HA THR A 40 13.940 -9.519 -3.379 1.00 0.00 H new ATOM 0 HB THR A 40 14.549 -11.709 -4.320 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.266 -12.410 -5.876 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.269 -13.151 -2.779 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.760 -11.628 -2.000 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.082 -11.844 -2.551 1.00 0.00 H new ATOM 545 N GLU A 41 12.738 -9.280 -6.401 1.00 0.00 N ATOM 546 CA GLU A 41 12.998 -8.777 -7.744 1.00 0.00 C ATOM 547 C GLU A 41 11.727 -8.209 -8.368 1.00 0.00 C ATOM 548 O GLU A 41 10.617 -8.567 -7.976 1.00 0.00 O ATOM 549 CB GLU A 41 13.561 -9.890 -8.630 1.00 0.00 C ATOM 550 CG GLU A 41 12.526 -10.925 -9.038 1.00 0.00 C ATOM 551 CD GLU A 41 12.388 -12.044 -8.024 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.421 -12.637 -7.650 1.00 0.00 O ATOM 553 OE2 GLU A 41 11.246 -12.326 -7.605 1.00 0.00 O ATOM 0 H GLU A 41 11.760 -9.500 -6.215 1.00 0.00 H new ATOM 0 HA GLU A 41 13.734 -7.976 -7.668 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.992 -9.446 -9.527 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.373 -10.389 -8.100 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.560 -10.436 -9.167 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.802 -11.347 -10.004 1.00 0.00 H new ATOM 560 N ALA A 42 11.898 -7.321 -9.342 1.00 0.00 N ATOM 561 CA ALA A 42 10.765 -6.704 -10.021 1.00 0.00 C ATOM 562 C ALA A 42 9.698 -7.740 -10.359 1.00 0.00 C ATOM 563 O ALA A 42 9.989 -8.827 -10.858 1.00 0.00 O ATOM 564 CB ALA A 42 11.231 -5.992 -11.283 1.00 0.00 C ATOM 0 H ALA A 42 12.810 -7.013 -9.679 1.00 0.00 H new ATOM 0 HA ALA A 42 10.322 -5.972 -9.346 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.375 -5.536 -11.780 1.00 0.00 H new ATOM 0 HB2 ALA A 42 11.952 -5.218 -11.019 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.700 -6.711 -11.955 1.00 0.00 H new ATOM 570 N PRO A 43 8.431 -7.397 -10.082 1.00 0.00 N ATOM 571 CA PRO A 43 7.295 -8.284 -10.348 1.00 0.00 C ATOM 572 C PRO A 43 7.026 -8.450 -11.840 1.00 0.00 C ATOM 573 O PRO A 43 6.793 -7.473 -12.552 1.00 0.00 O ATOM 574 CB PRO A 43 6.122 -7.571 -9.670 1.00 0.00 C ATOM 575 CG PRO A 43 6.515 -6.135 -9.644 1.00 0.00 C ATOM 576 CD PRO A 43 8.011 -6.117 -9.487 1.00 0.00 C ATOM 0 HA PRO A 43 7.471 -9.294 -9.977 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.195 -7.718 -10.225 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.955 -7.954 -8.663 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.213 -5.631 -10.562 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.030 -5.613 -8.819 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.459 -5.268 -10.003 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.304 -6.045 -8.440 1.00 0.00 H new ATOM 584 N LYS A 44 7.061 -9.693 -12.308 1.00 0.00 N ATOM 585 CA LYS A 44 6.819 -9.988 -13.715 1.00 0.00 C ATOM 586 C LYS A 44 5.497 -9.386 -14.178 1.00 0.00 C ATOM 587 O LYS A 44 5.444 -8.680 -15.185 1.00 0.00 O ATOM 588 CB LYS A 44 6.812 -11.501 -13.946 1.00 0.00 C ATOM 589 CG LYS A 44 8.178 -12.072 -14.284 1.00 0.00 C ATOM 590 CD LYS A 44 8.931 -12.493 -13.034 1.00 0.00 C ATOM 591 CE LYS A 44 9.762 -11.349 -12.472 1.00 0.00 C ATOM 592 NZ LYS A 44 10.192 -11.613 -11.070 1.00 0.00 N ATOM 0 H LYS A 44 7.255 -10.513 -11.733 1.00 0.00 H new ATOM 0 HA LYS A 44 7.625 -9.541 -14.298 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.433 -11.995 -13.051 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.120 -11.733 -14.756 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.061 -12.930 -14.946 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.760 -11.328 -14.827 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.223 -12.835 -12.279 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.581 -13.336 -13.266 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.641 -11.196 -13.099 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.181 -10.427 -12.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.204 -10.720 -10.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.527 -12.276 -10.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.146 -12.028 -11.072 1.00 0.00 H new ATOM 606 N GLY A 45 4.431 -9.668 -13.436 1.00 0.00 N ATOM 607 CA GLY A 45 3.123 -9.145 -13.786 1.00 0.00 C ATOM 608 C GLY A 45 2.823 -7.826 -13.101 1.00 0.00 C ATOM 609 O GLY A 45 3.728 -7.032 -12.842 1.00 0.00 O ATOM 0 H GLY A 45 4.450 -10.250 -12.598 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.066 -9.011 -14.866 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.359 -9.874 -13.514 1.00 0.00 H new ATOM 613 N LYS A 46 1.549 -7.590 -12.807 1.00 0.00 N ATOM 614 CA LYS A 46 1.131 -6.359 -12.148 1.00 0.00 C ATOM 615 C LYS A 46 1.255 -6.483 -10.633 1.00 0.00 C ATOM 616 O LYS A 46 0.822 -7.475 -10.045 1.00 0.00 O ATOM 617 CB LYS A 46 -0.312 -6.019 -12.526 1.00 0.00 C ATOM 618 CG LYS A 46 -0.477 -5.588 -13.973 1.00 0.00 C ATOM 619 CD LYS A 46 -0.039 -4.147 -14.180 1.00 0.00 C ATOM 620 CE LYS A 46 -0.080 -3.758 -15.649 1.00 0.00 C ATOM 621 NZ LYS A 46 -1.473 -3.715 -16.173 1.00 0.00 N ATOM 0 H LYS A 46 0.788 -8.236 -13.015 1.00 0.00 H new ATOM 0 HA LYS A 46 1.787 -5.556 -12.484 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.942 -6.889 -12.341 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.671 -5.222 -11.875 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.109 -6.243 -14.618 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.520 -5.698 -14.270 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.687 -3.483 -13.608 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.972 -4.014 -13.795 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.387 -2.782 -15.779 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.505 -4.471 -16.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.465 -3.365 -17.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.882 -4.671 -16.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.047 -3.079 -15.583 1.00 0.00 H new ATOM 635 N TRP A 47 1.846 -5.472 -10.007 1.00 0.00 N ATOM 636 CA TRP A 47 2.025 -5.469 -8.560 1.00 0.00 C ATOM 637 C TRP A 47 1.267 -4.311 -7.920 1.00 0.00 C ATOM 638 O TRP A 47 1.391 -3.163 -8.349 1.00 0.00 O ATOM 639 CB TRP A 47 3.511 -5.377 -8.209 1.00 0.00 C ATOM 640 CG TRP A 47 3.770 -5.310 -6.734 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.061 -6.355 -5.905 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.760 -4.135 -5.915 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.233 -5.901 -4.619 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.054 -4.543 -4.599 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.533 -2.779 -6.166 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.125 -3.642 -3.540 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.604 -1.887 -5.113 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.898 -2.321 -3.814 1.00 0.00 C ATOM 0 H TRP A 47 2.209 -4.644 -10.479 1.00 0.00 H new ATOM 0 HA TRP A 47 1.623 -6.403 -8.168 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.029 -6.242 -8.623 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.936 -4.493 -8.686 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.144 -7.386 -6.214 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.458 -6.481 -3.811 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.306 -2.435 -7.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.351 -3.974 -2.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.430 -0.837 -5.295 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.946 -1.598 -3.013 1.00 0.00 H new ATOM 659 N TYR A 48 0.483 -4.618 -6.893 1.00 0.00 N ATOM 660 CA TYR A 48 -0.297 -3.602 -6.196 1.00 0.00 C ATOM 661 C TYR A 48 0.065 -3.558 -4.715 1.00 0.00 C ATOM 662 O TYR A 48 -0.015 -4.567 -4.013 1.00 0.00 O ATOM 663 CB TYR A 48 -1.793 -3.878 -6.358 1.00 0.00 C ATOM 664 CG TYR A 48 -2.299 -3.665 -7.767 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.174 -4.660 -8.729 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.903 -2.469 -8.136 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.634 -4.469 -10.018 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.367 -2.271 -9.422 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.230 -3.273 -10.360 1.00 0.00 C ATOM 670 OH TYR A 48 -3.691 -3.080 -11.642 1.00 0.00 O ATOM 0 H TYR A 48 0.371 -5.562 -6.524 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.062 -2.634 -6.638 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.999 -4.906 -6.058 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.349 -3.231 -5.680 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -1.709 -5.598 -8.465 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.011 -1.681 -7.405 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.527 -5.252 -10.754 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.835 -1.336 -9.692 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.287 -2.303 -11.662 1.00 0.00 H new ATOM 680 N CYS A 49 0.465 -2.381 -4.246 1.00 0.00 N ATOM 681 CA CYS A 49 0.841 -2.202 -2.849 1.00 0.00 C ATOM 682 C CYS A 49 -0.176 -2.864 -1.923 1.00 0.00 C ATOM 683 O CYS A 49 -1.340 -3.057 -2.275 1.00 0.00 O ATOM 684 CB CYS A 49 0.955 -0.713 -2.516 1.00 0.00 C ATOM 685 SG CYS A 49 -0.646 0.111 -2.237 1.00 0.00 S ATOM 0 H CYS A 49 0.537 -1.536 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 49 1.810 -2.677 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.571 -0.597 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.474 -0.208 -3.331 1.00 0.00 H new ATOM 690 N PRO A 50 0.273 -3.222 -0.710 1.00 0.00 N ATOM 691 CA PRO A 50 -0.581 -3.867 0.291 1.00 0.00 C ATOM 692 C PRO A 50 -1.634 -2.918 0.853 1.00 0.00 C ATOM 693 O PRO A 50 -2.556 -3.343 1.549 1.00 0.00 O ATOM 694 CB PRO A 50 0.406 -4.278 1.387 1.00 0.00 C ATOM 695 CG PRO A 50 1.547 -3.330 1.244 1.00 0.00 C ATOM 696 CD PRO A 50 1.649 -3.022 -0.224 1.00 0.00 C ATOM 0 HA PRO A 50 -1.144 -4.700 -0.130 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.047 -4.206 2.376 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.731 -5.311 1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.375 -2.422 1.822 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.471 -3.773 1.615 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.993 -2.002 -0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.353 -3.686 -0.726 1.00 0.00 H new ATOM 704 N GLN A 51 -1.491 -1.633 0.545 1.00 0.00 N ATOM 705 CA GLN A 51 -2.432 -0.625 1.020 1.00 0.00 C ATOM 706 C GLN A 51 -3.676 -0.584 0.139 1.00 0.00 C ATOM 707 O GLN A 51 -4.767 -0.251 0.603 1.00 0.00 O ATOM 708 CB GLN A 51 -1.766 0.751 1.047 1.00 0.00 C ATOM 709 CG GLN A 51 -1.020 1.041 2.340 1.00 0.00 C ATOM 710 CD GLN A 51 -0.257 2.351 2.293 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.900 2.423 2.707 1.00 0.00 O ATOM 712 NE2 GLN A 51 -0.904 3.394 1.787 1.00 0.00 N ATOM 0 H GLN A 51 -0.733 -1.265 -0.031 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.735 -0.894 2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.070 0.825 0.211 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.527 1.517 0.897 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.730 1.068 3.166 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.324 0.227 2.544 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.863 3.288 1.456 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.442 4.302 1.729 1.00 0.00 H new ATOM 721 N CYS A 52 -3.505 -0.924 -1.134 1.00 0.00 N ATOM 722 CA CYS A 52 -4.614 -0.925 -2.081 1.00 0.00 C ATOM 723 C CYS A 52 -5.331 -2.272 -2.077 1.00 0.00 C ATOM 724 O CYS A 52 -6.535 -2.347 -1.826 1.00 0.00 O ATOM 725 CB CYS A 52 -4.108 -0.609 -3.490 1.00 0.00 C ATOM 726 SG CYS A 52 -3.779 1.159 -3.782 1.00 0.00 S ATOM 0 H CYS A 52 -2.609 -1.202 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.322 -0.155 -1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.193 -1.173 -3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.844 -0.955 -4.215 1.00 0.00 H new ATOM 731 N THR A 53 -4.584 -3.335 -2.356 1.00 0.00 N ATOM 732 CA THR A 53 -5.148 -4.679 -2.385 1.00 0.00 C ATOM 733 C THR A 53 -6.063 -4.918 -1.190 1.00 0.00 C ATOM 734 O THR A 53 -7.045 -5.653 -1.285 1.00 0.00 O ATOM 735 CB THR A 53 -4.042 -5.752 -2.393 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.155 -5.533 -3.495 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.643 -7.146 -2.488 1.00 0.00 C ATOM 0 H THR A 53 -3.587 -3.292 -2.565 1.00 0.00 H new ATOM 0 HA THR A 53 -5.728 -4.758 -3.304 1.00 0.00 H new ATOM 0 HB THR A 53 -3.485 -5.676 -1.459 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.517 -4.825 -3.266 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.844 -7.887 -2.492 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.295 -7.320 -1.632 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.221 -7.231 -3.408 1.00 0.00 H new ATOM 745 N ALA A 54 -5.735 -4.291 -0.064 1.00 0.00 N ATOM 746 CA ALA A 54 -6.529 -4.433 1.149 1.00 0.00 C ATOM 747 C ALA A 54 -7.858 -3.695 1.025 1.00 0.00 C ATOM 748 O ALA A 54 -8.890 -4.172 1.496 1.00 0.00 O ATOM 749 CB ALA A 54 -5.750 -3.924 2.353 1.00 0.00 C ATOM 0 H ALA A 54 -4.924 -3.680 0.032 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.744 -5.492 1.291 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.356 -4.036 3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.830 -4.499 2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.505 -2.872 2.210 1.00 0.00 H new ATOM 755 N ALA A 55 -7.824 -2.528 0.390 1.00 0.00 N ATOM 756 CA ALA A 55 -9.026 -1.725 0.204 1.00 0.00 C ATOM 757 C ALA A 55 -9.899 -2.294 -0.909 1.00 0.00 C ATOM 758 O ALA A 55 -11.117 -2.394 -0.765 1.00 0.00 O ATOM 759 CB ALA A 55 -8.654 -0.281 -0.101 1.00 0.00 C ATOM 0 H ALA A 55 -6.977 -2.118 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.599 -1.753 1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.561 0.307 -0.238 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.077 0.129 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -8.057 -0.244 -1.012 1.00 0.00 H new ATOM 765 N MET A 56 -9.269 -2.665 -2.019 1.00 0.00 N ATOM 766 CA MET A 56 -9.991 -3.225 -3.156 1.00 0.00 C ATOM 767 C MET A 56 -10.681 -4.530 -2.773 1.00 0.00 C ATOM 768 O MET A 56 -11.783 -4.821 -3.238 1.00 0.00 O ATOM 769 CB MET A 56 -9.034 -3.465 -4.326 1.00 0.00 C ATOM 770 CG MET A 56 -8.437 -2.188 -4.894 1.00 0.00 C ATOM 771 SD MET A 56 -7.543 -2.465 -6.436 1.00 0.00 S ATOM 772 CE MET A 56 -6.276 -3.607 -5.892 1.00 0.00 C ATOM 0 H MET A 56 -8.261 -2.588 -2.155 1.00 0.00 H new ATOM 0 HA MET A 56 -10.753 -2.508 -3.460 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.226 -4.119 -3.996 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.566 -3.991 -5.118 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.234 -1.464 -5.065 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.761 -1.750 -4.160 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.548 -3.749 -6.690 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.776 -3.203 -5.012 1.00 0.00 H new ATOM 0 HE3 MET A 56 -6.732 -4.565 -5.642 1.00 0.00 H new ATOM 782 N LYS A 57 -10.027 -5.312 -1.922 1.00 0.00 N ATOM 783 CA LYS A 57 -10.577 -6.586 -1.474 1.00 0.00 C ATOM 784 C LYS A 57 -11.903 -6.381 -0.748 1.00 0.00 C ATOM 785 O LYS A 57 -12.862 -7.120 -0.967 1.00 0.00 O ATOM 786 CB LYS A 57 -9.584 -7.300 -0.554 1.00 0.00 C ATOM 787 CG LYS A 57 -8.595 -8.183 -1.295 1.00 0.00 C ATOM 788 CD LYS A 57 -7.739 -8.990 -0.333 1.00 0.00 C ATOM 789 CE LYS A 57 -6.611 -9.707 -1.058 1.00 0.00 C ATOM 790 NZ LYS A 57 -7.096 -10.918 -1.778 1.00 0.00 N ATOM 0 H LYS A 57 -9.114 -5.086 -1.528 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.756 -7.205 -2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.034 -6.555 0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.137 -7.909 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.135 -8.859 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.954 -7.565 -1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.322 -8.329 0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.361 -9.719 0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.144 -9.025 -1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.843 -9.994 -0.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.298 -11.379 -2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.519 -11.581 -1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.811 -10.641 -2.481 1.00 0.00 H new ATOM 804 N ARG A 58 -11.949 -5.372 0.116 1.00 0.00 N ATOM 805 CA ARG A 58 -13.157 -5.070 0.874 1.00 0.00 C ATOM 806 C ARG A 58 -14.272 -4.588 -0.049 1.00 0.00 C ATOM 807 O ARG A 58 -15.430 -4.975 0.105 1.00 0.00 O ATOM 808 CB ARG A 58 -12.866 -4.009 1.937 1.00 0.00 C ATOM 809 CG ARG A 58 -11.985 -4.508 3.071 1.00 0.00 C ATOM 810 CD ARG A 58 -12.088 -3.610 4.293 1.00 0.00 C ATOM 811 NE ARG A 58 -10.850 -3.595 5.068 1.00 0.00 N ATOM 812 CZ ARG A 58 -10.783 -3.215 6.339 1.00 0.00 C ATOM 813 NH1 ARG A 58 -11.877 -2.821 6.975 1.00 0.00 N ATOM 814 NH2 ARG A 58 -9.619 -3.229 6.976 1.00 0.00 N ATOM 0 H ARG A 58 -11.164 -4.750 0.308 1.00 0.00 H new ATOM 0 HA ARG A 58 -13.486 -5.986 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.384 -3.154 1.463 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.810 -3.653 2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.276 -5.524 3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.949 -4.551 2.736 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.330 -2.595 3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.907 -3.951 4.926 1.00 0.00 H new ATOM 0 HE ARG A 58 -9.990 -3.893 4.608 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -12.773 -2.809 6.488 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.823 -2.530 7.951 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.775 -3.532 6.490 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -9.568 -2.937 7.952 1.00 0.00 H new ATOM 828 N ARG A 59 -13.914 -3.741 -1.009 1.00 0.00 N ATOM 829 CA ARG A 59 -14.884 -3.205 -1.956 1.00 0.00 C ATOM 830 C ARG A 59 -15.483 -4.319 -2.809 1.00 0.00 C ATOM 831 O ARG A 59 -16.643 -4.248 -3.215 1.00 0.00 O ATOM 832 CB ARG A 59 -14.225 -2.157 -2.855 1.00 0.00 C ATOM 833 CG ARG A 59 -13.599 -1.004 -2.088 1.00 0.00 C ATOM 834 CD ARG A 59 -12.680 -0.178 -2.975 1.00 0.00 C ATOM 835 NE ARG A 59 -13.427 0.724 -3.848 1.00 0.00 N ATOM 836 CZ ARG A 59 -12.924 1.260 -4.954 1.00 0.00 C ATOM 837 NH1 ARG A 59 -11.680 0.986 -5.321 1.00 0.00 N ATOM 838 NH2 ARG A 59 -13.666 2.072 -5.696 1.00 0.00 N ATOM 0 H ARG A 59 -12.959 -3.411 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.687 -2.734 -1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -13.457 -2.640 -3.459 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -14.971 -1.761 -3.544 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -14.385 -0.366 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -13.035 -1.393 -1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -12.000 0.402 -2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -12.067 -0.844 -3.582 1.00 0.00 H new ATOM 0 HE ARG A 59 -14.388 0.955 -3.594 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -11.107 0.362 -4.753 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -11.296 1.399 -6.171 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -14.624 2.285 -5.417 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -13.279 2.483 -6.545 1.00 0.00 H new ATOM 852 N GLY A 60 -14.684 -5.346 -3.079 1.00 0.00 N ATOM 853 CA GLY A 60 -15.152 -6.460 -3.883 1.00 0.00 C ATOM 854 C GLY A 60 -16.224 -7.271 -3.182 1.00 0.00 C ATOM 855 O GLY A 60 -17.379 -6.852 -3.105 1.00 0.00 O ATOM 0 H GLY A 60 -13.720 -5.427 -2.755 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.545 -6.083 -4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.310 -7.109 -4.125 1.00 0.00 H new ATOM 859 N SER A 61 -15.841 -8.436 -2.670 1.00 0.00 N ATOM 860 CA SER A 61 -16.779 -9.311 -1.976 1.00 0.00 C ATOM 861 C SER A 61 -17.273 -8.664 -0.686 1.00 0.00 C ATOM 862 O SER A 61 -16.518 -7.984 0.009 1.00 0.00 O ATOM 863 CB SER A 61 -16.120 -10.656 -1.665 1.00 0.00 C ATOM 864 OG SER A 61 -15.103 -10.512 -0.688 1.00 0.00 O ATOM 0 H SER A 61 -14.888 -8.796 -2.723 1.00 0.00 H new ATOM 0 HA SER A 61 -17.635 -9.476 -2.630 1.00 0.00 H new ATOM 0 HB2 SER A 61 -16.873 -11.360 -1.310 1.00 0.00 H new ATOM 0 HB3 SER A 61 -15.696 -11.076 -2.577 1.00 0.00 H new ATOM 0 HG SER A 61 -14.699 -11.386 -0.506 1.00 0.00 H new ATOM 870 N ARG A 62 -18.547 -8.880 -0.373 1.00 0.00 N ATOM 871 CA ARG A 62 -19.144 -8.317 0.832 1.00 0.00 C ATOM 872 C ARG A 62 -19.189 -6.794 0.756 1.00 0.00 C ATOM 873 O ARG A 62 -18.914 -6.104 1.738 1.00 0.00 O ATOM 874 CB ARG A 62 -18.356 -8.754 2.069 1.00 0.00 C ATOM 875 CG ARG A 62 -19.127 -8.596 3.369 1.00 0.00 C ATOM 876 CD ARG A 62 -18.384 -9.225 4.537 1.00 0.00 C ATOM 877 NE ARG A 62 -17.299 -8.373 5.018 1.00 0.00 N ATOM 878 CZ ARG A 62 -16.308 -8.810 5.787 1.00 0.00 C ATOM 879 NH1 ARG A 62 -16.264 -10.081 6.160 1.00 0.00 N ATOM 880 NH2 ARG A 62 -15.357 -7.974 6.184 1.00 0.00 N ATOM 0 H ARG A 62 -19.185 -9.441 -0.937 1.00 0.00 H new ATOM 0 HA ARG A 62 -20.165 -8.690 0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -18.065 -9.798 1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -17.437 -8.171 2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -19.292 -7.537 3.569 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -20.109 -9.058 3.269 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -19.083 -9.416 5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -17.979 -10.190 4.232 1.00 0.00 H new ATOM 0 HE ARG A 62 -17.303 -7.389 4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -16.993 -10.727 5.856 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -15.502 -10.413 6.751 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -15.387 -6.995 5.899 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -14.596 -8.310 6.775 1.00 0.00 H new ATOM 894 N HIS A 63 -19.538 -6.275 -0.417 1.00 0.00 N ATOM 895 CA HIS A 63 -19.619 -4.833 -0.622 1.00 0.00 C ATOM 896 C HIS A 63 -20.851 -4.255 0.069 1.00 0.00 C ATOM 897 O HIS A 63 -21.879 -4.021 -0.566 1.00 0.00 O ATOM 898 CB HIS A 63 -19.659 -4.510 -2.116 1.00 0.00 C ATOM 899 CG HIS A 63 -20.696 -5.286 -2.869 1.00 0.00 C ATOM 900 ND1 HIS A 63 -21.938 -4.775 -3.183 1.00 0.00 N ATOM 901 CD2 HIS A 63 -20.669 -6.543 -3.372 1.00 0.00 C ATOM 902 CE1 HIS A 63 -22.631 -5.684 -3.845 1.00 0.00 C ATOM 903 NE2 HIS A 63 -21.883 -6.766 -3.974 1.00 0.00 N ATOM 0 H HIS A 63 -19.769 -6.831 -1.240 1.00 0.00 H new ATOM 0 HA HIS A 63 -18.731 -4.378 -0.184 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -19.850 -3.445 -2.244 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -18.680 -4.712 -2.549 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -19.846 -7.240 -3.311 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -23.638 -5.564 -4.217 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -22.162 -7.627 -4.444 1.00 0.00 H new ATOM 912 N LYS A 64 -20.739 -4.029 1.373 1.00 0.00 N ATOM 913 CA LYS A 64 -21.843 -3.478 2.151 1.00 0.00 C ATOM 914 C LYS A 64 -21.367 -2.323 3.027 1.00 0.00 C ATOM 915 O LYS A 64 -20.877 -2.534 4.136 1.00 0.00 O ATOM 916 CB LYS A 64 -22.473 -4.567 3.022 1.00 0.00 C ATOM 917 CG LYS A 64 -23.480 -4.034 4.027 1.00 0.00 C ATOM 918 CD LYS A 64 -24.046 -5.148 4.893 1.00 0.00 C ATOM 919 CE LYS A 64 -23.186 -5.387 6.125 1.00 0.00 C ATOM 920 NZ LYS A 64 -23.491 -6.695 6.768 1.00 0.00 N ATOM 0 H LYS A 64 -19.895 -4.219 1.914 1.00 0.00 H new ATOM 0 HA LYS A 64 -22.592 -3.099 1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -22.965 -5.296 2.378 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -21.683 -5.095 3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -23.003 -3.286 4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -24.292 -3.533 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -25.060 -4.892 5.200 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -24.111 -6.066 4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -22.133 -5.357 5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -23.348 -4.583 6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -22.885 -6.821 7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -24.489 -6.715 7.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -23.312 -7.464 6.092 1.00 0.00 H new ATOM 934 N SER A 65 -21.518 -1.103 2.523 1.00 0.00 N ATOM 935 CA SER A 65 -21.101 0.085 3.259 1.00 0.00 C ATOM 936 C SER A 65 -22.275 1.040 3.458 1.00 0.00 C ATOM 937 O SER A 65 -22.462 1.981 2.688 1.00 0.00 O ATOM 938 CB SER A 65 -19.969 0.799 2.518 1.00 0.00 C ATOM 939 OG SER A 65 -19.526 1.937 3.238 1.00 0.00 O ATOM 0 H SER A 65 -21.926 -0.911 1.608 1.00 0.00 H new ATOM 0 HA SER A 65 -20.742 -0.232 4.238 1.00 0.00 H new ATOM 0 HB2 SER A 65 -19.136 0.111 2.370 1.00 0.00 H new ATOM 0 HB3 SER A 65 -20.312 1.102 1.529 1.00 0.00 H new ATOM 0 HG SER A 65 -18.801 2.375 2.744 1.00 0.00 H new ATOM 945 N GLY A 66 -23.064 0.789 4.499 1.00 0.00 N ATOM 946 CA GLY A 66 -24.209 1.633 4.782 1.00 0.00 C ATOM 947 C GLY A 66 -23.941 2.619 5.902 1.00 0.00 C ATOM 948 O GLY A 66 -22.796 2.855 6.288 1.00 0.00 O ATOM 0 H GLY A 66 -22.930 0.016 5.151 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -24.486 2.179 3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -25.060 1.007 5.049 1.00 0.00 H new ATOM 952 N PRO A 67 -25.015 3.214 6.441 1.00 0.00 N ATOM 953 CA PRO A 67 -24.915 4.190 7.530 1.00 0.00 C ATOM 954 C PRO A 67 -24.487 3.549 8.846 1.00 0.00 C ATOM 955 O PRO A 67 -24.940 2.458 9.192 1.00 0.00 O ATOM 956 CB PRO A 67 -26.337 4.744 7.643 1.00 0.00 C ATOM 957 CG PRO A 67 -27.208 3.660 7.107 1.00 0.00 C ATOM 958 CD PRO A 67 -26.409 2.980 6.030 1.00 0.00 C ATOM 0 HA PRO A 67 -24.162 4.951 7.326 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -26.589 4.980 8.677 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -26.451 5.664 7.069 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -27.482 2.956 7.892 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -28.136 4.068 6.706 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -26.637 1.916 5.971 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -26.615 3.405 5.048 1.00 0.00 H new ATOM 966 N SER A 68 -23.612 4.234 9.576 1.00 0.00 N ATOM 967 CA SER A 68 -23.121 3.729 10.853 1.00 0.00 C ATOM 968 C SER A 68 -23.973 4.249 12.007 1.00 0.00 C ATOM 969 O SER A 68 -23.850 5.405 12.412 1.00 0.00 O ATOM 970 CB SER A 68 -21.660 4.136 11.058 1.00 0.00 C ATOM 971 OG SER A 68 -20.842 3.645 10.011 1.00 0.00 O ATOM 0 H SER A 68 -23.229 5.140 9.305 1.00 0.00 H new ATOM 0 HA SER A 68 -23.189 2.641 10.836 1.00 0.00 H new ATOM 0 HB2 SER A 68 -21.585 5.222 11.103 1.00 0.00 H new ATOM 0 HB3 SER A 68 -21.303 3.752 12.013 1.00 0.00 H new ATOM 0 HG SER A 68 -19.914 3.920 10.164 1.00 0.00 H new ATOM 977 N SER A 69 -24.837 3.386 12.532 1.00 0.00 N ATOM 978 CA SER A 69 -25.713 3.758 13.637 1.00 0.00 C ATOM 979 C SER A 69 -25.993 2.558 14.535 1.00 0.00 C ATOM 980 O SER A 69 -26.244 1.454 14.055 1.00 0.00 O ATOM 981 CB SER A 69 -27.028 4.329 13.103 1.00 0.00 C ATOM 982 OG SER A 69 -27.627 3.443 12.172 1.00 0.00 O ATOM 0 H SER A 69 -24.949 2.425 12.210 1.00 0.00 H new ATOM 0 HA SER A 69 -25.208 4.522 14.228 1.00 0.00 H new ATOM 0 HB2 SER A 69 -27.713 4.509 13.931 1.00 0.00 H new ATOM 0 HB3 SER A 69 -26.843 5.292 12.627 1.00 0.00 H new ATOM 0 HG SER A 69 -28.467 3.829 11.846 1.00 0.00 H new ATOM 988 N GLY A 70 -25.948 2.783 15.845 1.00 0.00 N ATOM 989 CA GLY A 70 -26.199 1.712 16.791 1.00 0.00 C ATOM 990 C GLY A 70 -25.066 1.538 17.784 1.00 0.00 C ATOM 991 O GLY A 70 -24.729 2.494 18.481 1.00 0.00 O ATOM 0 H GLY A 70 -25.742 3.688 16.268 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -27.123 1.918 17.331 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -26.348 0.779 16.248 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 10.070 1.219 3.195 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.473 1.466 -3.835 1.00 0.00 ZN