USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 336 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 Set 1.1: A 16 HIS : no HD1:sc= -10.1! C(o=-15!,f=-17!) USER MOD Set 1.2: A 36 TYR OH : rot 130:sc= -5.12! USER MOD Set 2.1: A 32 CYS SG : rot -67:sc= -2.66! USER MOD Set 2.2: A 41 CYS SG : rot 27:sc= -6.87! USER MOD Set 3.1: A 6 CYS SG : rot 103:sc= -0.221! USER MOD Set 3.2: A 14 CYS SG : rot -149:sc= -0.597 USER MOD Set 3.3: A 19 CYS SG : rot -132:sc= -0.21! USER MOD Set 3.4: A 30 CYS SG : rot -140:sc= 0.41! USER MOD Single : A 1 VAL N :NH3+ 153:sc= -0.0498 (180deg=-0.683) USER MOD Single : A 2 SER OG : rot 160:sc= -2.14! USER MOD Single : A 4 THR OG1 : rot 112:sc= 0.303 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0883 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -157:sc= -0.477 (180deg=-1.54!) USER MOD Single : A 11 ASN : amide:sc= -0.239 K(o=-0.24,f=-4.7!) USER MOD Single : A 13 TYR OH : rot -126:sc= 1.21 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.0807 USER MOD Single : A 25 MET CE :methyl -178:sc= 0 (180deg=-0.00323) USER MOD Single : A 26 SER OG : rot 46:sc= 0.594 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -50:sc= 1.08 USER MOD Single : A 43 HIS :FLIP no HD1:sc= -10.5! C(o=-13!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.964 12.679 -3.934 1.00 0.00 N ATOM 2 CA VAL A 1 -10.326 12.727 -5.281 1.00 0.00 C ATOM 3 C VAL A 1 -8.860 13.152 -5.157 1.00 0.00 C ATOM 4 O VAL A 1 -8.311 13.785 -6.036 1.00 0.00 O ATOM 5 CB VAL A 1 -11.124 13.773 -6.061 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.780 15.169 -5.540 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.768 13.681 -7.546 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.986 12.846 -4.028 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.804 11.744 -3.507 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.547 13.413 -3.326 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.334 11.756 -5.777 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.190 13.589 -5.930 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.348 15.915 -6.096 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.032 15.235 -4.482 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.714 15.354 -5.671 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.336 14.426 -8.103 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.702 13.865 -7.677 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.012 12.686 -7.918 1.00 0.00 H new ATOM 19 N SER A 2 -8.222 12.807 -4.072 1.00 0.00 N ATOM 20 CA SER A 2 -6.793 13.191 -3.895 1.00 0.00 C ATOM 21 C SER A 2 -6.052 12.115 -3.095 1.00 0.00 C ATOM 22 O SER A 2 -6.612 11.472 -2.230 1.00 0.00 O ATOM 23 CB SER A 2 -6.831 14.513 -3.126 1.00 0.00 C ATOM 24 OG SER A 2 -6.118 14.373 -1.903 1.00 0.00 O ATOM 0 H SER A 2 -8.628 12.276 -3.301 1.00 0.00 H new ATOM 0 HA SER A 2 -6.269 13.292 -4.845 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.390 15.308 -3.727 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.863 14.800 -2.926 1.00 0.00 H new ATOM 0 HG SER A 2 -5.864 15.259 -1.569 1.00 0.00 H new ATOM 30 N ILE A 3 -4.795 11.916 -3.380 1.00 0.00 N ATOM 31 CA ILE A 3 -4.013 10.883 -2.641 1.00 0.00 C ATOM 32 C ILE A 3 -2.551 11.317 -2.517 1.00 0.00 C ATOM 33 O ILE A 3 -2.060 12.110 -3.296 1.00 0.00 O ATOM 34 CB ILE A 3 -4.124 9.619 -3.489 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.627 8.424 -2.675 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.268 9.769 -4.749 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.747 7.389 -2.554 1.00 0.00 C ATOM 0 H ILE A 3 -4.274 12.425 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.387 10.729 -1.629 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.164 9.462 -3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.756 7.979 -3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.311 8.751 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.349 8.865 -5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.618 10.624 -5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.227 9.924 -4.465 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.394 6.537 -1.974 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.605 7.838 -2.053 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.042 7.054 -3.548 1.00 0.00 H new ATOM 49 N THR A 4 -1.852 10.802 -1.544 1.00 0.00 N ATOM 50 CA THR A 4 -0.421 11.184 -1.371 1.00 0.00 C ATOM 51 C THR A 4 0.435 9.935 -1.147 1.00 0.00 C ATOM 52 O THR A 4 -0.067 8.871 -0.846 1.00 0.00 O ATOM 53 CB THR A 4 -0.400 12.080 -0.133 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.574 12.881 -0.110 1.00 0.00 O ATOM 55 CG2 THR A 4 0.834 12.981 -0.174 1.00 0.00 C ATOM 0 H THR A 4 -2.209 10.134 -0.861 1.00 0.00 H new ATOM 0 HA THR A 4 -0.018 11.691 -2.248 1.00 0.00 H new ATOM 0 HB THR A 4 -0.365 11.461 0.763 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.142 12.607 0.640 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.848 13.619 0.709 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.733 12.366 -0.191 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.802 13.601 -1.070 1.00 0.00 H new ATOM 63 N LYS A 5 1.727 10.057 -1.290 1.00 0.00 N ATOM 64 CA LYS A 5 2.614 8.876 -1.085 1.00 0.00 C ATOM 65 C LYS A 5 3.709 9.208 -0.067 1.00 0.00 C ATOM 66 O LYS A 5 4.070 10.352 0.120 1.00 0.00 O ATOM 67 CB LYS A 5 3.227 8.599 -2.457 1.00 0.00 C ATOM 68 CG LYS A 5 4.001 7.279 -2.412 1.00 0.00 C ATOM 69 CD LYS A 5 5.440 7.513 -2.877 1.00 0.00 C ATOM 70 CE LYS A 5 6.148 6.167 -3.044 1.00 0.00 C ATOM 71 NZ LYS A 5 7.430 6.490 -3.728 1.00 0.00 N ATOM 0 H LYS A 5 2.206 10.922 -1.540 1.00 0.00 H new ATOM 0 HA LYS A 5 2.071 8.014 -0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.444 8.548 -3.214 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.893 9.414 -2.741 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.996 6.877 -1.399 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.517 6.540 -3.051 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.444 8.058 -3.821 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.972 8.128 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.324 5.691 -2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.548 5.476 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.973 5.616 -3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.231 6.936 -4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.983 7.144 -3.138 1.00 0.00 H new ATOM 85 N CYS A 6 4.240 8.213 0.593 1.00 0.00 N ATOM 86 CA CYS A 6 5.311 8.473 1.596 1.00 0.00 C ATOM 87 C CYS A 6 6.686 8.177 0.991 1.00 0.00 C ATOM 88 O CYS A 6 6.914 8.381 -0.185 1.00 0.00 O ATOM 89 CB CYS A 6 5.015 7.515 2.751 1.00 0.00 C ATOM 90 SG CYS A 6 3.324 7.782 3.337 1.00 0.00 S ATOM 0 H CYS A 6 3.978 7.234 0.480 1.00 0.00 H new ATOM 0 HA CYS A 6 5.326 9.513 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.139 6.483 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.723 7.678 3.564 1.00 0.00 H new ATOM 0 HG CYS A 6 2.556 6.830 2.896 1.00 0.00 H new ATOM 95 N SER A 7 7.603 7.697 1.786 1.00 0.00 N ATOM 96 CA SER A 7 8.962 7.387 1.253 1.00 0.00 C ATOM 97 C SER A 7 9.302 5.914 1.495 1.00 0.00 C ATOM 98 O SER A 7 8.441 5.108 1.787 1.00 0.00 O ATOM 99 CB SER A 7 9.909 8.293 2.038 1.00 0.00 C ATOM 100 OG SER A 7 11.139 8.406 1.334 1.00 0.00 O ATOM 0 H SER A 7 7.471 7.506 2.779 1.00 0.00 H new ATOM 0 HA SER A 7 9.034 7.555 0.178 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.461 9.278 2.172 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.082 7.883 3.033 1.00 0.00 H new ATOM 0 HG SER A 7 11.749 8.988 1.833 1.00 0.00 H new ATOM 106 N SER A 8 10.552 5.556 1.376 1.00 0.00 N ATOM 107 CA SER A 8 10.944 4.135 1.599 1.00 0.00 C ATOM 108 C SER A 8 11.227 3.888 3.084 1.00 0.00 C ATOM 109 O SER A 8 11.758 2.863 3.463 1.00 0.00 O ATOM 110 CB SER A 8 12.216 3.942 0.773 1.00 0.00 C ATOM 111 OG SER A 8 11.861 3.637 -0.570 1.00 0.00 O ATOM 0 H SER A 8 11.318 6.185 1.134 1.00 0.00 H new ATOM 0 HA SER A 8 10.157 3.440 1.307 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.825 4.846 0.804 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.818 3.137 1.194 1.00 0.00 H new ATOM 0 HG SER A 8 12.674 3.514 -1.103 1.00 0.00 H new ATOM 117 N ASP A 9 10.876 4.820 3.927 1.00 0.00 N ATOM 118 CA ASP A 9 11.124 4.637 5.386 1.00 0.00 C ATOM 119 C ASP A 9 9.807 4.732 6.162 1.00 0.00 C ATOM 120 O ASP A 9 9.785 5.082 7.326 1.00 0.00 O ATOM 121 CB ASP A 9 12.062 5.781 5.777 1.00 0.00 C ATOM 122 CG ASP A 9 12.305 5.750 7.286 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.335 4.663 7.839 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.458 6.813 7.864 1.00 0.00 O ATOM 0 H ASP A 9 10.429 5.700 3.669 1.00 0.00 H new ATOM 0 HA ASP A 9 11.556 3.662 5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.008 5.688 5.244 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.626 6.737 5.488 1.00 0.00 H new ATOM 129 N MET A 10 8.711 4.422 5.527 1.00 0.00 N ATOM 130 CA MET A 10 7.397 4.493 6.228 1.00 0.00 C ATOM 131 C MET A 10 6.584 3.226 5.953 1.00 0.00 C ATOM 132 O MET A 10 5.396 3.170 6.205 1.00 0.00 O ATOM 133 CB MET A 10 6.698 5.717 5.635 1.00 0.00 C ATOM 134 CG MET A 10 5.947 6.463 6.741 1.00 0.00 C ATOM 135 SD MET A 10 6.505 8.184 6.793 1.00 0.00 S ATOM 136 CE MET A 10 8.247 7.846 7.148 1.00 0.00 C ATOM 0 H MET A 10 8.668 4.122 4.553 1.00 0.00 H new ATOM 0 HA MET A 10 7.509 4.571 7.309 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.430 6.377 5.169 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.004 5.409 4.853 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.873 6.423 6.557 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.124 5.983 7.703 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.699 8.720 7.617 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.322 6.993 7.822 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.771 7.621 6.219 1.00 0.00 H new ATOM 146 N ASN A 11 7.215 2.206 5.436 1.00 0.00 N ATOM 147 CA ASN A 11 6.480 0.942 5.145 1.00 0.00 C ATOM 148 C ASN A 11 6.777 -0.104 6.222 1.00 0.00 C ATOM 149 O ASN A 11 7.392 -1.119 5.961 1.00 0.00 O ATOM 150 CB ASN A 11 7.009 0.482 3.787 1.00 0.00 C ATOM 151 CG ASN A 11 6.694 1.540 2.729 1.00 0.00 C ATOM 152 OD1 ASN A 11 5.847 2.386 2.933 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.345 1.528 1.598 1.00 0.00 N ATOM 0 H ASN A 11 8.208 2.194 5.203 1.00 0.00 H new ATOM 0 HA ASN A 11 5.399 1.085 5.134 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.085 0.317 3.842 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.554 -0.469 3.511 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.142 2.229 0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.056 0.817 1.427 1.00 0.00 H new ATOM 160 N GLY A 12 6.344 0.134 7.429 1.00 0.00 N ATOM 161 CA GLY A 12 6.601 -0.848 8.520 1.00 0.00 C ATOM 162 C GLY A 12 5.448 -1.852 8.587 1.00 0.00 C ATOM 163 O GLY A 12 5.173 -2.427 9.621 1.00 0.00 O ATOM 0 H GLY A 12 5.823 0.966 7.707 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.541 -1.370 8.340 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.702 -0.330 9.474 1.00 0.00 H new ATOM 167 N TYR A 13 4.772 -2.067 7.492 1.00 0.00 N ATOM 168 CA TYR A 13 3.638 -3.034 7.494 1.00 0.00 C ATOM 169 C TYR A 13 3.553 -3.754 6.145 1.00 0.00 C ATOM 170 O TYR A 13 3.578 -4.967 6.075 1.00 0.00 O ATOM 171 CB TYR A 13 2.391 -2.179 7.726 1.00 0.00 C ATOM 172 CG TYR A 13 1.154 -3.020 7.517 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.856 -4.059 8.407 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.303 -2.759 6.436 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.291 -4.838 8.214 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.844 -3.538 6.243 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.141 -4.577 7.132 1.00 0.00 C ATOM 178 OH TYR A 13 -2.273 -5.345 6.943 1.00 0.00 O ATOM 0 H TYR A 13 4.956 -1.615 6.596 1.00 0.00 H new ATOM 0 HA TYR A 13 3.753 -3.804 8.257 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.400 -1.772 8.737 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.387 -1.331 7.041 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.511 -4.259 9.242 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.532 -1.956 5.751 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.520 -5.640 8.900 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.499 -3.337 5.408 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.269 -5.717 6.036 1.00 0.00 H new ATOM 188 N CYS A 14 3.450 -3.016 5.074 1.00 0.00 N ATOM 189 CA CYS A 14 3.363 -3.660 3.731 1.00 0.00 C ATOM 190 C CYS A 14 4.762 -3.840 3.135 1.00 0.00 C ATOM 191 O CYS A 14 5.535 -2.906 3.048 1.00 0.00 O ATOM 192 CB CYS A 14 2.537 -2.693 2.880 1.00 0.00 C ATOM 193 SG CYS A 14 3.359 -1.081 2.830 1.00 0.00 S ATOM 0 H CYS A 14 3.422 -1.996 5.070 1.00 0.00 H new ATOM 0 HA CYS A 14 2.911 -4.651 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.423 -3.087 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.535 -2.590 3.297 1.00 0.00 H new ATOM 0 HG CYS A 14 2.466 -0.142 2.723 1.00 0.00 H new ATOM 198 N LEU A 15 5.093 -5.034 2.721 1.00 0.00 N ATOM 199 CA LEU A 15 6.443 -5.271 2.128 1.00 0.00 C ATOM 200 C LEU A 15 6.403 -5.060 0.612 1.00 0.00 C ATOM 201 O LEU A 15 7.276 -4.441 0.038 1.00 0.00 O ATOM 202 CB LEU A 15 6.788 -6.732 2.446 1.00 0.00 C ATOM 203 CG LEU A 15 6.460 -7.074 3.907 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.334 -8.245 4.358 1.00 0.00 C ATOM 205 CD2 LEU A 15 6.731 -5.866 4.810 1.00 0.00 C ATOM 0 H LEU A 15 4.489 -5.855 2.767 1.00 0.00 H new ATOM 0 HA LEU A 15 7.184 -4.582 2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.232 -7.393 1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.847 -6.908 2.257 1.00 0.00 H new ATOM 0 HG LEU A 15 5.406 -7.343 3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.105 -8.492 5.395 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.136 -9.111 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.385 -7.968 4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.494 -6.123 5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.782 -5.586 4.738 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.110 -5.028 4.493 1.00 0.00 H new ATOM 217 N HIS A 16 5.403 -5.586 -0.041 1.00 0.00 N ATOM 218 CA HIS A 16 5.313 -5.434 -1.523 1.00 0.00 C ATOM 219 C HIS A 16 4.153 -4.509 -1.897 1.00 0.00 C ATOM 220 O HIS A 16 3.039 -4.945 -2.109 1.00 0.00 O ATOM 221 CB HIS A 16 5.074 -6.853 -2.045 1.00 0.00 C ATOM 222 CG HIS A 16 6.023 -7.792 -1.352 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.738 -8.342 -0.113 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.268 -8.262 -1.694 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.789 -9.098 0.248 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.751 -9.087 -0.680 1.00 0.00 N ATOM 0 H HIS A 16 4.643 -6.115 0.387 1.00 0.00 H new ATOM 0 HA HIS A 16 6.211 -4.988 -1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.043 -7.154 -1.860 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.228 -6.889 -3.123 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.792 -8.028 -2.609 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.849 -9.648 1.176 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.645 -9.577 -0.652 1.00 0.00 H new ATOM 234 N GLY A 17 4.411 -3.233 -1.980 1.00 0.00 N ATOM 235 CA GLY A 17 3.332 -2.270 -2.341 1.00 0.00 C ATOM 236 C GLY A 17 3.871 -0.844 -2.225 1.00 0.00 C ATOM 237 O GLY A 17 5.065 -0.622 -2.214 1.00 0.00 O ATOM 0 H GLY A 17 5.326 -2.814 -1.813 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.985 -2.459 -3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.474 -2.402 -1.681 1.00 0.00 H new ATOM 241 N GLN A 18 3.002 0.123 -2.138 1.00 0.00 N ATOM 242 CA GLN A 18 3.469 1.535 -2.020 1.00 0.00 C ATOM 243 C GLN A 18 2.691 2.259 -0.921 1.00 0.00 C ATOM 244 O GLN A 18 1.541 1.962 -0.662 1.00 0.00 O ATOM 245 CB GLN A 18 3.183 2.164 -3.383 1.00 0.00 C ATOM 246 CG GLN A 18 4.489 2.290 -4.171 1.00 0.00 C ATOM 247 CD GLN A 18 4.243 1.905 -5.631 1.00 0.00 C ATOM 248 OE1 GLN A 18 4.664 0.854 -6.073 1.00 0.00 O ATOM 249 NE2 GLN A 18 3.577 2.717 -6.404 1.00 0.00 N ATOM 0 H GLN A 18 1.990 -0.001 -2.143 1.00 0.00 H new ATOM 0 HA GLN A 18 4.525 1.599 -1.756 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.470 1.552 -3.935 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.727 3.146 -3.254 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.865 3.311 -4.112 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.252 1.644 -3.737 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.224 3.599 -6.033 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.409 2.470 -7.379 1.00 0.00 H new ATOM 258 N CYS A 19 3.307 3.207 -0.271 1.00 0.00 N ATOM 259 CA CYS A 19 2.601 3.949 0.812 1.00 0.00 C ATOM 260 C CYS A 19 1.688 5.018 0.206 1.00 0.00 C ATOM 261 O CYS A 19 2.133 5.906 -0.493 1.00 0.00 O ATOM 262 CB CYS A 19 3.712 4.598 1.638 1.00 0.00 C ATOM 263 SG CYS A 19 3.152 4.805 3.345 1.00 0.00 S ATOM 0 H CYS A 19 4.269 3.500 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 19 1.972 3.298 1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.609 3.979 1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.979 5.565 1.212 1.00 0.00 H new ATOM 0 HG CYS A 19 3.422 6.011 3.747 1.00 0.00 H new ATOM 268 N ILE A 20 0.412 4.938 0.468 1.00 0.00 N ATOM 269 CA ILE A 20 -0.528 5.948 -0.096 1.00 0.00 C ATOM 270 C ILE A 20 -1.291 6.648 1.031 1.00 0.00 C ATOM 271 O ILE A 20 -1.253 6.230 2.171 1.00 0.00 O ATOM 272 CB ILE A 20 -1.487 5.144 -0.973 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.687 4.174 -1.847 1.00 0.00 C ATOM 274 CG2 ILE A 20 -2.281 6.097 -1.865 1.00 0.00 C ATOM 275 CD1 ILE A 20 0.225 4.966 -2.785 1.00 0.00 C ATOM 0 H ILE A 20 -0.020 4.218 1.047 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.012 6.725 -0.659 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.174 4.581 -0.340 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.093 3.509 -1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.364 3.546 -2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.965 5.524 -2.491 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.850 6.788 -1.243 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.595 6.659 -2.498 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.795 4.276 -3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.380 5.613 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.911 5.575 -2.197 1.00 0.00 H new ATOM 287 N TYR A 21 -1.983 7.711 0.723 1.00 0.00 N ATOM 288 CA TYR A 21 -2.746 8.434 1.780 1.00 0.00 C ATOM 289 C TYR A 21 -4.106 8.874 1.235 1.00 0.00 C ATOM 290 O TYR A 21 -4.198 9.465 0.177 1.00 0.00 O ATOM 291 CB TYR A 21 -1.886 9.647 2.128 1.00 0.00 C ATOM 292 CG TYR A 21 -2.688 10.607 2.971 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.539 11.533 2.358 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.584 10.569 4.366 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.287 12.422 3.140 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.331 11.458 5.149 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.182 12.385 4.536 1.00 0.00 C ATOM 298 OH TYR A 21 -4.919 13.261 5.306 1.00 0.00 O ATOM 0 H TYR A 21 -2.053 8.110 -0.213 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.940 7.811 2.653 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.993 9.331 2.668 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.549 10.141 1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.619 11.562 1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.927 9.854 4.839 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.945 13.136 2.667 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.250 11.428 6.226 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.754 13.481 4.843 1.00 0.00 H new ATOM 308 N LEU A 22 -5.163 8.587 1.943 1.00 0.00 N ATOM 309 CA LEU A 22 -6.514 8.989 1.453 1.00 0.00 C ATOM 310 C LEU A 22 -6.881 10.384 1.966 1.00 0.00 C ATOM 311 O LEU A 22 -6.702 10.698 3.126 1.00 0.00 O ATOM 312 CB LEU A 22 -7.467 7.937 2.019 1.00 0.00 C ATOM 313 CG LEU A 22 -7.714 6.860 0.964 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.403 7.483 -0.251 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.376 6.253 0.533 1.00 0.00 C ATOM 0 H LEU A 22 -5.152 8.094 2.836 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.558 9.038 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.042 7.491 2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.410 8.402 2.309 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.351 6.081 1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.579 6.714 -1.003 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.355 7.917 0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.767 8.262 -0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.551 5.484 -0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.741 7.033 0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.883 5.809 1.397 1.00 0.00 H new ATOM 327 N VAL A 23 -7.393 11.226 1.106 1.00 0.00 N ATOM 328 CA VAL A 23 -7.770 12.603 1.541 1.00 0.00 C ATOM 329 C VAL A 23 -9.227 12.637 2.016 1.00 0.00 C ATOM 330 O VAL A 23 -9.604 13.464 2.822 1.00 0.00 O ATOM 331 CB VAL A 23 -7.588 13.478 0.305 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.615 13.083 -0.756 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.791 14.943 0.696 1.00 0.00 C ATOM 0 H VAL A 23 -7.566 11.019 0.122 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.160 12.948 2.376 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.585 13.342 -0.099 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.485 13.708 -1.639 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.473 12.037 -1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.620 13.221 -0.358 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.662 15.575 -0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.796 15.077 1.096 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.059 15.222 1.454 1.00 0.00 H new ATOM 343 N ASP A 24 -10.046 11.739 1.538 1.00 0.00 N ATOM 344 CA ASP A 24 -11.469 11.724 1.983 1.00 0.00 C ATOM 345 C ASP A 24 -11.547 11.073 3.365 1.00 0.00 C ATOM 346 O ASP A 24 -12.530 11.180 4.070 1.00 0.00 O ATOM 347 CB ASP A 24 -12.206 10.878 0.945 1.00 0.00 C ATOM 348 CG ASP A 24 -11.820 11.343 -0.460 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.737 12.543 -0.662 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.615 10.491 -1.309 1.00 0.00 O ATOM 0 H ASP A 24 -9.793 11.018 0.862 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.902 12.721 2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.954 9.825 1.073 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -13.283 10.967 1.086 1.00 0.00 H new ATOM 355 N MET A 25 -10.492 10.414 3.754 1.00 0.00 N ATOM 356 CA MET A 25 -10.443 9.759 5.085 1.00 0.00 C ATOM 357 C MET A 25 -9.000 9.807 5.583 1.00 0.00 C ATOM 358 O MET A 25 -8.339 8.795 5.683 1.00 0.00 O ATOM 359 CB MET A 25 -10.887 8.315 4.843 1.00 0.00 C ATOM 360 CG MET A 25 -11.957 7.931 5.866 1.00 0.00 C ATOM 361 SD MET A 25 -12.241 6.145 5.799 1.00 0.00 S ATOM 362 CE MET A 25 -13.383 6.150 4.395 1.00 0.00 C ATOM 0 H MET A 25 -9.647 10.301 3.193 1.00 0.00 H new ATOM 0 HA MET A 25 -11.078 10.240 5.829 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.281 8.209 3.832 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.033 7.642 4.924 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.640 8.222 6.867 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.884 8.466 5.657 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.721 5.133 4.197 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.242 6.779 4.627 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.874 6.541 3.514 1.00 0.00 H new ATOM 372 N SER A 26 -8.513 10.993 5.859 1.00 0.00 N ATOM 373 CA SER A 26 -7.099 11.170 6.322 1.00 0.00 C ATOM 374 C SER A 26 -6.601 9.940 7.083 1.00 0.00 C ATOM 375 O SER A 26 -6.710 9.849 8.289 1.00 0.00 O ATOM 376 CB SER A 26 -7.139 12.394 7.234 1.00 0.00 C ATOM 377 OG SER A 26 -8.095 12.183 8.265 1.00 0.00 O ATOM 0 H SER A 26 -9.044 11.860 5.782 1.00 0.00 H new ATOM 0 HA SER A 26 -6.413 11.298 5.485 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.154 12.571 7.667 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.399 13.282 6.658 1.00 0.00 H new ATOM 0 HG SER A 26 -7.977 11.286 8.642 1.00 0.00 H new ATOM 383 N GLN A 27 -6.052 8.996 6.370 1.00 0.00 N ATOM 384 CA GLN A 27 -5.533 7.761 7.015 1.00 0.00 C ATOM 385 C GLN A 27 -4.539 7.078 6.072 1.00 0.00 C ATOM 386 O GLN A 27 -4.682 7.127 4.865 1.00 0.00 O ATOM 387 CB GLN A 27 -6.767 6.882 7.233 1.00 0.00 C ATOM 388 CG GLN A 27 -6.329 5.436 7.472 1.00 0.00 C ATOM 389 CD GLN A 27 -6.962 4.917 8.764 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.288 4.754 9.762 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.238 4.649 8.789 1.00 0.00 N ATOM 0 H GLN A 27 -5.940 9.030 5.357 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.011 7.957 7.951 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.339 7.245 8.087 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.423 6.935 6.364 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.629 4.811 6.631 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.242 5.381 7.539 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.804 4.786 7.952 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.670 4.303 9.646 1.00 0.00 H new ATOM 400 N ASN A 28 -3.531 6.448 6.606 1.00 0.00 N ATOM 401 CA ASN A 28 -2.533 5.773 5.730 1.00 0.00 C ATOM 402 C ASN A 28 -3.228 4.774 4.801 1.00 0.00 C ATOM 403 O ASN A 28 -4.349 4.366 5.036 1.00 0.00 O ATOM 404 CB ASN A 28 -1.587 5.048 6.689 1.00 0.00 C ATOM 405 CG ASN A 28 -0.201 5.695 6.626 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.647 5.267 5.869 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.065 6.714 7.395 1.00 0.00 N ATOM 0 H ASN A 28 -3.355 6.371 7.608 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.002 6.480 5.092 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.976 5.096 7.706 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.520 3.993 6.422 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.986 7.152 7.361 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.647 7.073 8.031 1.00 0.00 H new ATOM 414 N TYR A 29 -2.570 4.383 3.745 1.00 0.00 N ATOM 415 CA TYR A 29 -3.183 3.413 2.793 1.00 0.00 C ATOM 416 C TYR A 29 -2.085 2.648 2.049 1.00 0.00 C ATOM 417 O TYR A 29 -1.672 3.029 0.971 1.00 0.00 O ATOM 418 CB TYR A 29 -3.992 4.274 1.823 1.00 0.00 C ATOM 419 CG TYR A 29 -4.952 3.400 1.052 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.464 2.468 0.128 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.332 3.519 1.263 1.00 0.00 C ATOM 422 CE1 TYR A 29 -5.355 1.657 -0.586 1.00 0.00 C ATOM 423 CE2 TYR A 29 -7.221 2.707 0.549 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.733 1.777 -0.375 1.00 0.00 C ATOM 425 OH TYR A 29 -7.611 0.977 -1.078 1.00 0.00 O ATOM 0 H TYR A 29 -1.630 4.694 3.499 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.805 2.671 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.541 5.040 2.371 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.323 4.792 1.136 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.400 2.375 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.710 4.237 1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.978 0.939 -1.299 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.285 2.799 0.712 1.00 0.00 H new ATOM 0 HH TYR A 29 -8.530 1.187 -0.811 1.00 0.00 H new ATOM 435 N CYS A 30 -1.603 1.577 2.617 1.00 0.00 N ATOM 436 CA CYS A 30 -0.526 0.796 1.942 1.00 0.00 C ATOM 437 C CYS A 30 -1.124 -0.159 0.907 1.00 0.00 C ATOM 438 O CYS A 30 -1.687 -1.182 1.243 1.00 0.00 O ATOM 439 CB CYS A 30 0.154 0.010 3.065 1.00 0.00 C ATOM 440 SG CYS A 30 1.469 1.017 3.794 1.00 0.00 S ATOM 0 H CYS A 30 -1.907 1.209 3.518 1.00 0.00 H new ATOM 0 HA CYS A 30 0.174 1.439 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.576 -0.261 3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.567 -0.920 2.674 1.00 0.00 H new ATOM 0 HG CYS A 30 2.500 0.267 4.047 1.00 0.00 H new ATOM 445 N ARG A 31 -1.004 0.165 -0.352 1.00 0.00 N ATOM 446 CA ARG A 31 -1.561 -0.730 -1.408 1.00 0.00 C ATOM 447 C ARG A 31 -0.586 -1.875 -1.696 1.00 0.00 C ATOM 448 O ARG A 31 0.559 -1.655 -2.038 1.00 0.00 O ATOM 449 CB ARG A 31 -1.725 0.156 -2.646 1.00 0.00 C ATOM 450 CG ARG A 31 -1.911 -0.724 -3.887 1.00 0.00 C ATOM 451 CD ARG A 31 -2.974 -1.790 -3.608 1.00 0.00 C ATOM 452 NE ARG A 31 -4.259 -1.042 -3.539 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.081 -1.060 -4.554 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.367 -2.189 -5.142 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.615 0.052 -4.981 1.00 0.00 N ATOM 0 H ARG A 31 -0.545 1.009 -0.695 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.506 -1.181 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.585 0.815 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.849 0.794 -2.768 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.210 -0.112 -4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.967 -1.199 -4.153 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.996 -2.541 -4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.772 -2.315 -2.674 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.498 -0.515 -2.699 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.949 -3.058 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.009 -2.203 -5.935 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.390 0.935 -4.522 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.257 0.038 -5.774 1.00 0.00 H new ATOM 469 N CYS A 32 -1.031 -3.093 -1.561 1.00 0.00 N ATOM 470 CA CYS A 32 -0.122 -4.248 -1.829 1.00 0.00 C ATOM 471 C CYS A 32 -0.016 -4.497 -3.336 1.00 0.00 C ATOM 472 O CYS A 32 -0.715 -3.895 -4.126 1.00 0.00 O ATOM 473 CB CYS A 32 -0.770 -5.449 -1.132 1.00 0.00 C ATOM 474 SG CYS A 32 -0.663 -5.234 0.661 1.00 0.00 S ATOM 0 H CYS A 32 -1.979 -3.341 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 32 0.888 -4.066 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.813 -5.541 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.269 -6.370 -1.429 1.00 0.00 H new ATOM 0 HG CYS A 32 0.580 -5.308 1.034 1.00 0.00 H new ATOM 479 N GLU A 33 0.854 -5.381 -3.739 1.00 0.00 N ATOM 480 CA GLU A 33 1.005 -5.667 -5.193 1.00 0.00 C ATOM 481 C GLU A 33 -0.109 -6.610 -5.657 1.00 0.00 C ATOM 482 O GLU A 33 -0.341 -7.649 -5.070 1.00 0.00 O ATOM 483 CB GLU A 33 2.377 -6.337 -5.322 1.00 0.00 C ATOM 484 CG GLU A 33 2.457 -7.103 -6.645 1.00 0.00 C ATOM 485 CD GLU A 33 3.841 -7.740 -6.782 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.816 -7.049 -6.539 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.902 -8.907 -7.129 1.00 0.00 O ATOM 0 H GLU A 33 1.467 -5.917 -3.125 1.00 0.00 H new ATOM 0 HA GLU A 33 0.936 -4.769 -5.807 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.165 -5.585 -5.278 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.540 -7.018 -4.486 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.686 -7.872 -6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.271 -6.428 -7.480 1.00 0.00 H new ATOM 494 N VAL A 34 -0.799 -6.257 -6.707 1.00 0.00 N ATOM 495 CA VAL A 34 -1.897 -7.136 -7.203 1.00 0.00 C ATOM 496 C VAL A 34 -1.346 -8.522 -7.547 1.00 0.00 C ATOM 497 O VAL A 34 -0.676 -8.705 -8.544 1.00 0.00 O ATOM 498 CB VAL A 34 -2.427 -6.438 -8.457 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.680 -7.161 -8.952 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.781 -4.987 -8.123 1.00 0.00 C ATOM 0 H VAL A 34 -0.651 -5.401 -7.242 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.680 -7.282 -6.459 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.662 -6.459 -9.233 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.058 -6.664 -9.845 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.433 -8.196 -9.189 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.444 -7.139 -8.174 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.159 -4.490 -9.016 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.546 -4.969 -7.347 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.891 -4.468 -7.768 1.00 0.00 H new ATOM 510 N GLY A 35 -1.619 -9.498 -6.726 1.00 0.00 N ATOM 511 CA GLY A 35 -1.108 -10.872 -6.998 1.00 0.00 C ATOM 512 C GLY A 35 -0.774 -11.560 -5.673 1.00 0.00 C ATOM 513 O GLY A 35 -0.587 -12.759 -5.613 1.00 0.00 O ATOM 0 H GLY A 35 -2.175 -9.404 -5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.856 -11.449 -7.542 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.221 -10.824 -7.630 1.00 0.00 H new ATOM 517 N TYR A 36 -0.701 -10.808 -4.610 1.00 0.00 N ATOM 518 CA TYR A 36 -0.383 -11.411 -3.284 1.00 0.00 C ATOM 519 C TYR A 36 -1.637 -12.056 -2.691 1.00 0.00 C ATOM 520 O TYR A 36 -2.746 -11.671 -3.006 1.00 0.00 O ATOM 521 CB TYR A 36 0.079 -10.232 -2.426 1.00 0.00 C ATOM 522 CG TYR A 36 1.585 -10.234 -2.349 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.229 -10.966 -1.347 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.339 -9.510 -3.282 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.625 -10.978 -1.280 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.736 -9.521 -3.212 1.00 0.00 C ATOM 527 CZ TYR A 36 4.378 -10.256 -2.212 1.00 0.00 C ATOM 528 OH TYR A 36 5.756 -10.274 -2.144 1.00 0.00 O ATOM 0 H TYR A 36 -0.848 -9.799 -4.602 1.00 0.00 H new ATOM 0 HA TYR A 36 0.375 -12.192 -3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.274 -9.294 -2.855 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.348 -10.305 -1.426 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.648 -11.522 -0.625 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.842 -8.943 -4.055 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.123 -11.545 -0.508 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.318 -8.962 -3.930 1.00 0.00 H new ATOM 0 HH TYR A 36 6.124 -10.485 -3.027 1.00 0.00 H new ATOM 538 N THR A 37 -1.482 -13.037 -1.840 1.00 0.00 N ATOM 539 CA THR A 37 -2.695 -13.688 -1.250 1.00 0.00 C ATOM 540 C THR A 37 -2.836 -13.332 0.229 1.00 0.00 C ATOM 541 O THR A 37 -3.082 -14.183 1.060 1.00 0.00 O ATOM 542 CB THR A 37 -2.486 -15.193 -1.421 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.559 -15.886 -0.798 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.166 -15.614 -0.774 1.00 0.00 C ATOM 0 H THR A 37 -0.585 -13.412 -1.531 1.00 0.00 H new ATOM 0 HA THR A 37 -3.606 -13.350 -1.743 1.00 0.00 H new ATOM 0 HB THR A 37 -2.455 -15.435 -2.483 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.683 -15.546 0.113 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.025 -16.687 -0.900 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.342 -15.081 -1.249 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.189 -15.374 0.289 1.00 0.00 H new ATOM 552 N GLY A 38 -2.692 -12.083 0.565 1.00 0.00 N ATOM 553 CA GLY A 38 -2.826 -11.680 1.991 1.00 0.00 C ATOM 554 C GLY A 38 -3.107 -10.181 2.076 1.00 0.00 C ATOM 555 O GLY A 38 -2.777 -9.426 1.183 1.00 0.00 O ATOM 0 H GLY A 38 -2.488 -11.324 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.634 -12.239 2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.912 -11.920 2.535 1.00 0.00 H new ATOM 559 N VAL A 39 -3.709 -9.741 3.147 1.00 0.00 N ATOM 560 CA VAL A 39 -4.004 -8.285 3.294 1.00 0.00 C ATOM 561 C VAL A 39 -2.801 -7.574 3.917 1.00 0.00 C ATOM 562 O VAL A 39 -2.943 -6.673 4.719 1.00 0.00 O ATOM 563 CB VAL A 39 -5.211 -8.219 4.230 1.00 0.00 C ATOM 564 CG1 VAL A 39 -4.843 -8.834 5.582 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.620 -6.758 4.432 1.00 0.00 C ATOM 0 H VAL A 39 -4.010 -10.325 3.927 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.206 -7.800 2.339 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.041 -8.773 3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.703 -8.787 6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.550 -9.874 5.441 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.013 -8.279 6.020 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.481 -6.710 5.099 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.789 -6.205 4.871 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.882 -6.317 3.470 1.00 0.00 H new ATOM 575 N ARG A 40 -1.615 -7.984 3.557 1.00 0.00 N ATOM 576 CA ARG A 40 -0.395 -7.351 4.127 1.00 0.00 C ATOM 577 C ARG A 40 0.812 -7.635 3.220 1.00 0.00 C ATOM 578 O ARG A 40 1.949 -7.575 3.642 1.00 0.00 O ATOM 579 CB ARG A 40 -0.240 -8.008 5.497 1.00 0.00 C ATOM 580 CG ARG A 40 1.050 -7.526 6.169 1.00 0.00 C ATOM 581 CD ARG A 40 1.946 -8.719 6.532 1.00 0.00 C ATOM 582 NE ARG A 40 1.748 -9.731 5.454 1.00 0.00 N ATOM 583 CZ ARG A 40 1.617 -10.992 5.763 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.290 -11.490 6.763 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.813 -11.752 5.072 1.00 0.00 N ATOM 0 H ARG A 40 -1.440 -8.734 2.889 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.465 -6.266 4.207 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.098 -7.766 6.124 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.220 -9.092 5.389 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.585 -6.852 5.500 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.809 -6.958 7.068 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.991 -8.416 6.594 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.674 -9.128 7.505 1.00 0.00 H new ATOM 0 HE ARG A 40 1.715 -9.438 4.478 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.918 -10.894 7.302 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.189 -12.476 7.006 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.287 -11.361 4.291 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.710 -12.738 5.313 1.00 0.00 H new ATOM 599 N CYS A 41 0.558 -7.935 1.968 1.00 0.00 N ATOM 600 CA CYS A 41 1.661 -8.225 0.994 1.00 0.00 C ATOM 601 C CYS A 41 2.883 -8.834 1.689 1.00 0.00 C ATOM 602 O CYS A 41 3.766 -8.136 2.146 1.00 0.00 O ATOM 603 CB CYS A 41 2.017 -6.881 0.344 1.00 0.00 C ATOM 604 SG CYS A 41 2.155 -5.585 1.601 1.00 0.00 S ATOM 0 H CYS A 41 -0.381 -7.992 1.573 1.00 0.00 H new ATOM 0 HA CYS A 41 1.340 -8.957 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.958 -6.971 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.253 -6.609 -0.385 1.00 0.00 H new ATOM 0 HG CYS A 41 2.480 -6.119 2.741 1.00 0.00 H new ATOM 609 N GLU A 42 2.937 -10.135 1.758 1.00 0.00 N ATOM 610 CA GLU A 42 4.101 -10.811 2.407 1.00 0.00 C ATOM 611 C GLU A 42 4.417 -12.118 1.678 1.00 0.00 C ATOM 612 O GLU A 42 5.563 -12.481 1.506 1.00 0.00 O ATOM 613 CB GLU A 42 3.664 -11.093 3.840 1.00 0.00 C ATOM 614 CG GLU A 42 4.722 -11.950 4.537 1.00 0.00 C ATOM 615 CD GLU A 42 4.383 -13.431 4.354 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.547 -13.922 5.095 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.964 -14.047 3.477 1.00 0.00 O ATOM 0 H GLU A 42 2.223 -10.764 1.392 1.00 0.00 H new ATOM 0 HA GLU A 42 5.001 -10.196 2.377 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.526 -10.156 4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.703 -11.608 3.844 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.708 -11.738 4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.763 -11.704 5.598 1.00 0.00 H new ATOM 624 N HIS A 43 3.409 -12.819 1.224 1.00 0.00 N ATOM 625 CA HIS A 43 3.662 -14.083 0.485 1.00 0.00 C ATOM 626 C HIS A 43 2.992 -14.025 -0.893 1.00 0.00 C ATOM 627 O HIS A 43 1.781 -13.901 -1.018 1.00 0.00 O ATOM 628 CB HIS A 43 3.076 -15.205 1.349 1.00 0.00 C ATOM 629 CG HIS A 43 1.673 -14.868 1.772 1.00 0.00 C ATOM 630 ND1 HIS A 43 1.174 -13.920 2.631 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.576 -15.577 1.312 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.211 -14.040 2.706 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.517 -15.053 1.892 1.00 0.00 N flip ATOM 0 H HIS A 43 2.427 -12.568 1.335 1.00 0.00 H new ATOM 0 HA HIS A 43 4.725 -14.251 0.311 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.078 -16.141 0.790 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.700 -15.358 2.229 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.595 -16.401 0.614 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.891 -13.443 3.295 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.466 -15.389 1.730 1.00 0.00 H new ATOM 641 N PHE A 44 3.785 -14.096 -1.927 1.00 0.00 N ATOM 642 CA PHE A 44 3.242 -14.035 -3.313 1.00 0.00 C ATOM 643 C PHE A 44 2.672 -15.396 -3.718 1.00 0.00 C ATOM 644 O PHE A 44 3.398 -16.315 -4.038 1.00 0.00 O ATOM 645 CB PHE A 44 4.453 -13.673 -4.173 1.00 0.00 C ATOM 646 CG PHE A 44 4.021 -13.406 -5.595 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.144 -12.352 -5.878 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.509 -14.207 -6.636 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.754 -12.100 -7.199 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.117 -13.957 -7.956 1.00 0.00 C ATOM 651 CZ PHE A 44 3.240 -12.902 -8.237 1.00 0.00 C ATOM 0 H PHE A 44 4.799 -14.195 -1.869 1.00 0.00 H new ATOM 0 HA PHE A 44 2.430 -13.316 -3.420 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.948 -12.792 -3.764 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.179 -14.486 -4.152 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.768 -11.733 -5.077 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.188 -15.018 -6.419 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.078 -11.286 -7.417 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.491 -14.577 -8.757 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.939 -12.707 -9.256 1.00 0.00 H new ATOM 661 N PHE A 45 1.375 -15.528 -3.702 1.00 0.00 N ATOM 662 CA PHE A 45 0.749 -16.826 -4.079 1.00 0.00 C ATOM 663 C PHE A 45 1.006 -17.126 -5.563 1.00 0.00 C ATOM 664 O PHE A 45 1.060 -18.268 -5.975 1.00 0.00 O ATOM 665 CB PHE A 45 -0.747 -16.624 -3.767 1.00 0.00 C ATOM 666 CG PHE A 45 -1.593 -16.648 -5.025 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.699 -17.824 -5.778 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.273 -15.493 -5.430 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.484 -17.844 -6.937 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.060 -15.514 -6.589 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.165 -16.689 -7.342 1.00 0.00 C ATOM 0 H PHE A 45 0.720 -14.791 -3.443 1.00 0.00 H new ATOM 0 HA PHE A 45 1.155 -17.681 -3.538 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.085 -17.406 -3.087 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.886 -15.673 -3.254 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.175 -18.715 -5.465 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.191 -14.586 -4.849 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.565 -18.750 -7.519 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.586 -14.624 -6.901 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.771 -16.705 -8.236 1.00 0.00 H new ATOM 681 N LEU A 46 1.159 -16.110 -6.366 1.00 0.00 N ATOM 682 CA LEU A 46 1.407 -16.338 -7.818 1.00 0.00 C ATOM 683 C LEU A 46 2.907 -16.508 -8.082 1.00 0.00 C ATOM 684 O LEU A 46 3.309 -16.350 -9.223 1.00 0.00 O ATOM 685 CB LEU A 46 0.879 -15.081 -8.510 1.00 0.00 C ATOM 686 CG LEU A 46 -0.640 -15.015 -8.353 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.058 -13.586 -8.002 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.305 -15.433 -9.668 1.00 0.00 C ATOM 689 OXT LEU A 46 3.625 -16.795 -7.138 1.00 0.00 O ATOM 0 H LEU A 46 1.123 -15.132 -6.080 1.00 0.00 H new ATOM 0 HA LEU A 46 0.919 -17.241 -8.183 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.339 -14.193 -8.076 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.146 -15.095 -9.567 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.952 -15.689 -7.555 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.141 -13.541 -7.890 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.584 -13.288 -7.067 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.747 -12.910 -8.798 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.389 -15.387 -9.559 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.992 -14.758 -10.465 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.009 -16.452 -9.918 1.00 0.00 H new TER 701 LEU A 46