USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 276 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 28 LYS NZ :NH3+ -136:sc= -1.99! (180deg=-3.1!) USER MOD Set 1.2: A 44 THR OG1 : rot -47:sc= 1.35 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -147:sc= 1.84 (180deg=0.848) USER MOD Set 2.2: A 27 TYR OH : rot 165:sc= 0.673 USER MOD Single : A 6 SER OG : rot -22:sc= 1.18 USER MOD Single : A 13 ASN : amide:sc= -0.782 X(o=-0.78,f=-0.7) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 119:sc= 0.1 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.36 F(o=-1.9!,f=-1.4) USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= -0.107 (180deg=-0.666) USER MOD Single : A 31 HIS : no HD1:sc= -2.96! C(o=-3!,f=-5.6!) USER MOD Single : A 37 ASN : amide:sc=-0.00793 X(o=-0.0079,f=0.088) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.212 F(o=-0.81,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 3.034 -0.336 -2.619 1.00 0.00 N ATOM 16 CA LYS A 2 3.592 -1.727 -2.574 1.00 0.00 C ATOM 17 C LYS A 2 5.082 -1.712 -2.940 1.00 0.00 C ATOM 18 O LYS A 2 5.477 -1.196 -3.965 1.00 0.00 O ATOM 19 CB LYS A 2 2.731 -2.532 -3.537 1.00 0.00 C ATOM 20 CG LYS A 2 2.739 -4.038 -3.244 1.00 0.00 C ATOM 21 CD LYS A 2 1.551 -4.573 -4.074 1.00 0.00 C ATOM 22 CE LYS A 2 1.539 -6.093 -4.134 1.00 0.00 C ATOM 23 NZ LYS A 2 0.518 -6.540 -5.130 1.00 0.00 N ATOM 0 HA LYS A 2 3.555 -2.177 -1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.706 -2.165 -3.490 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.083 -2.365 -4.555 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.679 -4.500 -3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.610 -4.241 -2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.616 -4.220 -3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.604 -4.170 -5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.524 -6.465 -4.414 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.310 -6.505 -3.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.101 -7.440 -4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.229 -5.821 -5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.971 -6.670 -6.057 1.00 0.00 H new ATOM 37 N LEU A 3 5.899 -2.289 -2.099 1.00 0.00 N ATOM 38 CA LEU A 3 7.375 -2.299 -2.388 1.00 0.00 C ATOM 39 C LEU A 3 7.732 -3.467 -3.307 1.00 0.00 C ATOM 40 O LEU A 3 7.512 -4.617 -2.983 1.00 0.00 O ATOM 41 CB LEU A 3 8.103 -2.379 -1.015 1.00 0.00 C ATOM 42 CG LEU A 3 9.663 -2.273 -1.147 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.231 -1.758 0.154 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.268 -3.641 -1.359 1.00 0.00 C ATOM 0 H LEU A 3 5.619 -2.750 -1.233 1.00 0.00 H new ATOM 0 HA LEU A 3 7.687 -1.398 -2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.742 -1.578 -0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.847 -3.320 -0.528 1.00 0.00 H new ATOM 0 HG LEU A 3 9.890 -1.615 -1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.315 -1.681 0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.812 -0.775 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.976 -2.446 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.351 -3.550 -1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.027 -4.281 -0.510 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.864 -4.080 -2.271 1.00 0.00 H new ATOM 56 N ILE A 4 8.289 -3.138 -4.440 1.00 0.00 N ATOM 57 CA ILE A 4 8.674 -4.208 -5.415 1.00 0.00 C ATOM 58 C ILE A 4 10.183 -4.197 -5.697 1.00 0.00 C ATOM 59 O ILE A 4 10.640 -4.851 -6.617 1.00 0.00 O ATOM 60 CB ILE A 4 7.811 -3.957 -6.692 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.021 -2.540 -7.300 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.345 -4.093 -6.352 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.274 -2.457 -8.137 1.00 0.00 C ATOM 0 H ILE A 4 8.495 -2.184 -4.735 1.00 0.00 H new ATOM 0 HA ILE A 4 8.478 -5.204 -5.019 1.00 0.00 H new ATOM 0 HB ILE A 4 8.129 -4.699 -7.425 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.159 -2.279 -7.913 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.074 -1.806 -6.496 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.746 -3.917 -7.246 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.150 -5.098 -5.977 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.079 -3.362 -5.588 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.377 -1.449 -8.539 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.141 -2.691 -7.519 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.211 -3.171 -8.958 1.00 0.00 H new ATOM 75 N GLY A 5 10.931 -3.475 -4.901 1.00 0.00 N ATOM 76 CA GLY A 5 12.409 -3.415 -5.122 1.00 0.00 C ATOM 77 C GLY A 5 13.009 -2.293 -4.271 1.00 0.00 C ATOM 78 O GLY A 5 12.313 -1.592 -3.557 1.00 0.00 O ATOM 0 H GLY A 5 10.586 -2.928 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.866 -4.369 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.623 -3.240 -6.176 1.00 0.00 H new ATOM 82 N SER A 6 14.296 -2.125 -4.383 1.00 0.00 N ATOM 83 CA SER A 6 15.031 -1.077 -3.599 1.00 0.00 C ATOM 84 C SER A 6 15.199 0.176 -4.476 1.00 0.00 C ATOM 85 O SER A 6 14.604 0.278 -5.530 1.00 0.00 O ATOM 86 CB SER A 6 16.414 -1.682 -3.237 1.00 0.00 C ATOM 87 OG SER A 6 16.819 -1.269 -1.945 1.00 0.00 O ATOM 0 H SER A 6 14.889 -2.681 -4.999 1.00 0.00 H new ATOM 0 HA SER A 6 14.494 -0.789 -2.695 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.362 -2.770 -3.277 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.156 -1.371 -3.973 1.00 0.00 H new ATOM 0 HG SER A 6 16.344 -0.448 -1.700 1.00 0.00 H new ATOM 93 N CYS A 7 16.001 1.101 -4.018 1.00 0.00 N ATOM 94 CA CYS A 7 16.239 2.349 -4.808 1.00 0.00 C ATOM 95 C CYS A 7 17.669 2.883 -4.564 1.00 0.00 C ATOM 96 O CYS A 7 17.951 4.029 -4.832 1.00 0.00 O ATOM 97 CB CYS A 7 15.178 3.411 -4.409 1.00 0.00 C ATOM 98 SG CYS A 7 15.271 4.997 -5.275 1.00 0.00 S ATOM 0 H CYS A 7 16.502 1.048 -3.131 1.00 0.00 H new ATOM 0 HA CYS A 7 16.145 2.129 -5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.188 2.986 -4.577 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.267 3.599 -3.339 1.00 0.00 H new ATOM 103 N VAL A 8 18.540 2.026 -4.088 1.00 0.00 N ATOM 104 CA VAL A 8 19.955 2.469 -3.821 1.00 0.00 C ATOM 105 C VAL A 8 20.785 2.352 -5.127 1.00 0.00 C ATOM 106 O VAL A 8 20.499 3.039 -6.086 1.00 0.00 O ATOM 107 CB VAL A 8 20.561 1.559 -2.693 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.896 2.100 -2.233 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.636 1.508 -1.503 1.00 0.00 C ATOM 0 H VAL A 8 18.341 1.049 -3.873 1.00 0.00 H new ATOM 0 HA VAL A 8 19.975 3.508 -3.492 1.00 0.00 H new ATOM 0 HB VAL A 8 20.690 0.559 -3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.300 1.456 -1.452 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.588 2.126 -3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.764 3.108 -1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.071 0.873 -0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.495 2.514 -1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.673 1.099 -1.808 1.00 0.00 H new ATOM 119 N TRP A 9 21.786 1.505 -5.178 1.00 0.00 N ATOM 120 CA TRP A 9 22.607 1.374 -6.428 1.00 0.00 C ATOM 121 C TRP A 9 23.538 0.156 -6.346 1.00 0.00 C ATOM 122 O TRP A 9 24.511 0.180 -5.618 1.00 0.00 O ATOM 123 CB TRP A 9 23.424 2.675 -6.602 1.00 0.00 C ATOM 124 CG TRP A 9 24.353 2.580 -7.813 1.00 0.00 C ATOM 125 CD1 TRP A 9 25.680 2.306 -7.739 1.00 0.00 C ATOM 126 CD2 TRP A 9 24.005 2.757 -9.103 1.00 0.00 C ATOM 127 NE1 TRP A 9 26.056 2.339 -9.002 1.00 0.00 N ATOM 128 CE2 TRP A 9 25.126 2.603 -9.908 1.00 0.00 C ATOM 129 CE3 TRP A 9 22.770 3.046 -9.673 1.00 0.00 C ATOM 130 CZ2 TRP A 9 25.017 2.740 -11.291 1.00 0.00 C ATOM 131 CZ3 TRP A 9 22.653 3.186 -11.055 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.779 3.032 -11.863 1.00 0.00 C ATOM 0 H TRP A 9 22.071 0.898 -4.409 1.00 0.00 H new ATOM 0 HA TRP A 9 21.954 1.224 -7.287 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.747 3.520 -6.724 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.011 2.863 -5.703 1.00 0.00 H new ATOM 0 HD1 TRP A 9 26.280 2.110 -6.862 1.00 0.00 H new ATOM 0 HE1 TRP A 9 27.025 2.168 -9.271 1.00 0.00 H new ATOM 0 HE3 TRP A 9 21.900 3.162 -9.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 25.889 2.620 -11.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 21.694 3.413 -11.498 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.692 3.139 -12.934 1.00 0.00 H new ATOM 143 N GLY A 10 23.229 -0.885 -7.071 1.00 0.00 N ATOM 144 CA GLY A 10 24.101 -2.101 -7.034 1.00 0.00 C ATOM 145 C GLY A 10 23.420 -3.229 -6.254 1.00 0.00 C ATOM 146 O GLY A 10 23.651 -4.396 -6.501 1.00 0.00 O ATOM 0 H GLY A 10 22.417 -0.949 -7.684 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.316 -2.432 -8.050 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.056 -1.856 -6.570 1.00 0.00 H new ATOM 150 N ALA A 11 22.589 -2.857 -5.314 1.00 0.00 N ATOM 151 CA ALA A 11 21.870 -3.884 -4.489 1.00 0.00 C ATOM 152 C ALA A 11 21.059 -4.823 -5.396 1.00 0.00 C ATOM 153 O ALA A 11 20.500 -4.385 -6.383 1.00 0.00 O ATOM 154 CB ALA A 11 20.934 -3.175 -3.541 1.00 0.00 C ATOM 0 H ALA A 11 22.375 -1.888 -5.080 1.00 0.00 H new ATOM 0 HA ALA A 11 22.598 -4.475 -3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.405 -3.910 -2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.507 -2.513 -2.891 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.214 -2.589 -4.111 1.00 0.00 H new ATOM 160 N VAL A 12 20.977 -6.076 -5.039 1.00 0.00 N ATOM 161 CA VAL A 12 20.205 -7.031 -5.888 1.00 0.00 C ATOM 162 C VAL A 12 18.696 -6.867 -5.636 1.00 0.00 C ATOM 163 O VAL A 12 18.050 -7.701 -5.042 1.00 0.00 O ATOM 164 CB VAL A 12 20.688 -8.467 -5.555 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.074 -9.473 -6.498 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.194 -8.555 -5.645 1.00 0.00 C ATOM 0 H VAL A 12 21.406 -6.478 -4.205 1.00 0.00 H new ATOM 0 HA VAL A 12 20.375 -6.831 -6.946 1.00 0.00 H new ATOM 0 HB VAL A 12 20.373 -8.695 -4.537 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.428 -10.472 -6.245 1.00 0.00 H new ATOM 0 HG12 VAL A 12 18.988 -9.439 -6.409 1.00 0.00 H new ATOM 0 HG13 VAL A 12 20.362 -9.235 -7.522 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.514 -9.570 -5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.514 -8.300 -6.655 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.642 -7.858 -4.936 1.00 0.00 H new ATOM 176 N ASN A 13 18.192 -5.748 -6.068 1.00 0.00 N ATOM 177 CA ASN A 13 16.739 -5.439 -5.916 1.00 0.00 C ATOM 178 C ASN A 13 16.360 -4.125 -6.604 1.00 0.00 C ATOM 179 O ASN A 13 15.223 -3.935 -6.986 1.00 0.00 O ATOM 180 CB ASN A 13 16.354 -5.380 -4.401 1.00 0.00 C ATOM 181 CG ASN A 13 15.566 -6.664 -4.059 1.00 0.00 C ATOM 182 OD1 ASN A 13 14.527 -6.920 -4.625 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.991 -7.507 -3.164 1.00 0.00 N ATOM 0 H ASN A 13 18.734 -5.018 -6.530 1.00 0.00 H new ATOM 0 HA ASN A 13 16.182 -6.240 -6.401 1.00 0.00 H new ATOM 0 HB2 ASN A 13 17.249 -5.306 -3.783 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.750 -4.496 -4.195 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.453 -8.349 -2.960 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.862 -7.326 -2.666 1.00 0.00 H new ATOM 190 N TYR A 14 17.322 -3.235 -6.734 1.00 0.00 N ATOM 191 CA TYR A 14 17.036 -1.912 -7.387 1.00 0.00 C ATOM 192 C TYR A 14 16.340 -2.117 -8.739 1.00 0.00 C ATOM 193 O TYR A 14 16.679 -3.011 -9.487 1.00 0.00 O ATOM 194 CB TYR A 14 18.358 -1.134 -7.609 1.00 0.00 C ATOM 195 CG TYR A 14 18.082 0.314 -8.095 1.00 0.00 C ATOM 196 CD1 TYR A 14 17.627 0.576 -9.375 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.280 1.387 -7.248 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.378 1.873 -9.788 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.029 2.686 -7.659 1.00 0.00 C ATOM 200 CZ TYR A 14 17.579 2.931 -8.933 1.00 0.00 C ATOM 201 OH TYR A 14 17.339 4.221 -9.355 1.00 0.00 O ATOM 0 H TYR A 14 18.283 -3.366 -6.419 1.00 0.00 H new ATOM 0 HA TYR A 14 16.379 -1.342 -6.730 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.927 -1.106 -6.680 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.972 -1.656 -8.343 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.464 -0.242 -10.061 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.638 1.210 -6.245 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.022 2.056 -10.791 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.188 3.508 -6.976 1.00 0.00 H new ATOM 0 HH TYR A 14 17.531 4.845 -8.624 1.00 0.00 H new ATOM 211 N THR A 15 15.397 -1.271 -9.022 1.00 0.00 N ATOM 212 CA THR A 15 14.642 -1.354 -10.300 1.00 0.00 C ATOM 213 C THR A 15 15.022 -0.202 -11.231 1.00 0.00 C ATOM 214 O THR A 15 14.695 0.934 -10.968 1.00 0.00 O ATOM 215 CB THR A 15 13.133 -1.307 -9.967 1.00 0.00 C ATOM 216 OG1 THR A 15 13.035 -0.552 -8.766 1.00 0.00 O ATOM 217 CG2 THR A 15 12.576 -2.653 -9.582 1.00 0.00 C ATOM 0 H THR A 15 15.110 -0.508 -8.409 1.00 0.00 H new ATOM 0 HA THR A 15 14.885 -2.283 -10.816 1.00 0.00 H new ATOM 0 HB THR A 15 12.604 -0.920 -10.838 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.500 0.253 -8.928 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.513 -2.557 -9.360 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.712 -3.353 -10.407 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.099 -3.025 -8.701 1.00 0.00 H new ATOM 225 N SER A 16 15.709 -0.500 -12.301 1.00 0.00 N ATOM 226 CA SER A 16 16.116 0.567 -13.275 1.00 0.00 C ATOM 227 C SER A 16 14.863 1.340 -13.728 1.00 0.00 C ATOM 228 O SER A 16 14.878 2.536 -13.937 1.00 0.00 O ATOM 229 CB SER A 16 16.793 -0.129 -14.461 1.00 0.00 C ATOM 230 OG SER A 16 17.213 0.927 -15.309 1.00 0.00 O ATOM 0 H SER A 16 16.010 -1.443 -12.548 1.00 0.00 H new ATOM 0 HA SER A 16 16.807 1.280 -12.825 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.639 -0.734 -14.134 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.102 -0.798 -14.974 1.00 0.00 H new ATOM 0 HG SER A 16 17.661 0.555 -16.097 1.00 0.00 H new ATOM 236 N ASP A 17 13.800 0.607 -13.867 1.00 0.00 N ATOM 237 CA ASP A 17 12.510 1.198 -14.302 1.00 0.00 C ATOM 238 C ASP A 17 11.429 0.876 -13.249 1.00 0.00 C ATOM 239 O ASP A 17 10.656 -0.043 -13.406 1.00 0.00 O ATOM 240 CB ASP A 17 12.223 0.578 -15.670 1.00 0.00 C ATOM 241 CG ASP A 17 11.301 1.478 -16.478 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.329 1.948 -15.906 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.640 1.637 -17.637 1.00 0.00 O ATOM 0 H ASP A 17 13.770 -0.398 -13.694 1.00 0.00 H new ATOM 0 HA ASP A 17 12.530 2.284 -14.389 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.157 0.425 -16.210 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.764 -0.403 -15.543 1.00 0.00 H new ATOM 248 N CYS A 18 11.404 1.620 -12.180 1.00 0.00 N ATOM 249 CA CYS A 18 10.394 1.398 -11.090 1.00 0.00 C ATOM 250 C CYS A 18 8.973 1.188 -11.657 1.00 0.00 C ATOM 251 O CYS A 18 8.371 0.142 -11.495 1.00 0.00 O ATOM 252 CB CYS A 18 10.445 2.609 -10.184 1.00 0.00 C ATOM 253 SG CYS A 18 9.864 2.478 -8.478 1.00 0.00 S ATOM 0 H CYS A 18 12.051 2.389 -12.006 1.00 0.00 H new ATOM 0 HA CYS A 18 10.634 0.490 -10.537 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.481 2.946 -10.150 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.868 3.399 -10.664 1.00 0.00 H new ATOM 258 N ASN A 19 8.465 2.194 -12.329 1.00 0.00 N ATOM 259 CA ASN A 19 7.090 2.057 -12.903 1.00 0.00 C ATOM 260 C ASN A 19 7.113 1.019 -14.033 1.00 0.00 C ATOM 261 O ASN A 19 6.105 0.405 -14.302 1.00 0.00 O ATOM 262 CB ASN A 19 6.604 3.417 -13.444 1.00 0.00 C ATOM 263 CG ASN A 19 5.073 3.427 -13.627 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.358 2.338 -13.703 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.483 4.483 -13.699 1.00 0.00 N flip ATOM 0 H ASN A 19 8.931 3.085 -12.502 1.00 0.00 H new ATOM 0 HA ASN A 19 6.404 1.728 -12.123 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.896 4.211 -12.756 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.089 3.627 -14.398 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.000 5.361 -13.644 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.470 4.494 -13.814 1.00 0.00 H new ATOM 272 N GLY A 20 8.232 0.828 -14.680 1.00 0.00 N ATOM 273 CA GLY A 20 8.308 -0.182 -15.786 1.00 0.00 C ATOM 274 C GLY A 20 8.025 -1.555 -15.184 1.00 0.00 C ATOM 275 O GLY A 20 7.206 -2.310 -15.666 1.00 0.00 O ATOM 0 H GLY A 20 9.101 1.328 -14.492 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.583 0.050 -16.566 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.293 -0.165 -16.252 1.00 0.00 H new ATOM 279 N GLU A 21 8.713 -1.861 -14.128 1.00 0.00 N ATOM 280 CA GLU A 21 8.533 -3.167 -13.431 1.00 0.00 C ATOM 281 C GLU A 21 7.099 -3.222 -12.896 1.00 0.00 C ATOM 282 O GLU A 21 6.407 -4.201 -13.069 1.00 0.00 O ATOM 283 CB GLU A 21 9.583 -3.194 -12.326 1.00 0.00 C ATOM 284 CG GLU A 21 9.640 -4.526 -11.547 1.00 0.00 C ATOM 285 CD GLU A 21 9.661 -5.757 -12.487 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.755 -6.133 -12.853 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.583 -6.254 -12.794 1.00 0.00 O ATOM 0 H GLU A 21 9.411 -1.249 -13.705 1.00 0.00 H new ATOM 0 HA GLU A 21 8.667 -4.037 -14.073 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.562 -2.999 -12.764 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.380 -2.384 -11.626 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.529 -4.538 -10.917 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.778 -4.593 -10.883 1.00 0.00 H new ATOM 294 N CYS A 22 6.694 -2.165 -12.247 1.00 0.00 N ATOM 295 CA CYS A 22 5.307 -2.099 -11.680 1.00 0.00 C ATOM 296 C CYS A 22 4.270 -2.381 -12.800 1.00 0.00 C ATOM 297 O CYS A 22 3.369 -3.189 -12.670 1.00 0.00 O ATOM 298 CB CYS A 22 5.125 -0.711 -11.081 1.00 0.00 C ATOM 299 SG CYS A 22 3.892 -0.638 -9.761 1.00 0.00 S ATOM 0 H CYS A 22 7.265 -1.336 -12.081 1.00 0.00 H new ATOM 0 HA CYS A 22 5.157 -2.851 -10.906 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.082 -0.367 -10.690 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.837 -0.019 -11.873 1.00 0.00 H new ATOM 304 N LYS A 23 4.424 -1.695 -13.896 1.00 0.00 N ATOM 305 CA LYS A 23 3.522 -1.855 -15.070 1.00 0.00 C ATOM 306 C LYS A 23 3.605 -3.330 -15.505 1.00 0.00 C ATOM 307 O LYS A 23 2.614 -3.946 -15.849 1.00 0.00 O ATOM 308 CB LYS A 23 4.040 -0.869 -16.139 1.00 0.00 C ATOM 309 CG LYS A 23 3.112 -0.789 -17.350 1.00 0.00 C ATOM 310 CD LYS A 23 1.704 -0.311 -16.882 1.00 0.00 C ATOM 311 CE LYS A 23 0.768 -0.144 -18.088 1.00 0.00 C ATOM 312 NZ LYS A 23 0.782 -1.395 -18.911 1.00 0.00 N ATOM 0 H LYS A 23 5.164 -1.006 -14.031 1.00 0.00 H new ATOM 0 HA LYS A 23 2.473 -1.632 -14.873 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.143 0.122 -15.697 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.033 -1.178 -16.465 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.517 -0.098 -18.089 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.037 -1.764 -17.832 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.282 -1.033 -16.183 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.793 0.635 -16.349 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.246 0.068 -17.748 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.086 0.705 -18.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.051 -1.410 -19.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.646 -1.421 -19.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.761 -2.224 -18.283 1.00 0.00 H new ATOM 326 N ARG A 24 4.799 -3.860 -15.489 1.00 0.00 N ATOM 327 CA ARG A 24 5.009 -5.285 -15.875 1.00 0.00 C ATOM 328 C ARG A 24 4.132 -6.181 -14.973 1.00 0.00 C ATOM 329 O ARG A 24 3.749 -7.264 -15.363 1.00 0.00 O ATOM 330 CB ARG A 24 6.528 -5.582 -15.708 1.00 0.00 C ATOM 331 CG ARG A 24 7.142 -6.242 -16.978 1.00 0.00 C ATOM 332 CD ARG A 24 7.435 -7.748 -16.801 1.00 0.00 C ATOM 333 NE ARG A 24 8.325 -7.944 -15.608 1.00 0.00 N ATOM 334 CZ ARG A 24 8.117 -8.948 -14.818 1.00 0.00 C ATOM 335 NH1 ARG A 24 8.346 -10.141 -15.287 1.00 0.00 N ATOM 336 NH2 ARG A 24 7.696 -8.688 -13.624 1.00 0.00 N ATOM 0 H ARG A 24 5.647 -3.360 -15.222 1.00 0.00 H new ATOM 0 HA ARG A 24 4.719 -5.486 -16.906 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.056 -4.653 -15.492 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.676 -6.240 -14.851 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.458 -6.108 -17.816 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.067 -5.727 -17.236 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.503 -8.298 -16.668 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.915 -8.144 -17.696 1.00 0.00 H new ATOM 0 HE ARG A 24 9.087 -7.292 -15.422 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.677 -10.258 -16.245 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.195 -10.959 -14.697 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.541 -7.722 -13.337 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.519 -9.449 -12.969 1.00 0.00 H new ATOM 350 N ARG A 25 3.830 -5.708 -13.793 1.00 0.00 N ATOM 351 CA ARG A 25 2.979 -6.510 -12.841 1.00 0.00 C ATOM 352 C ARG A 25 1.523 -6.058 -12.953 1.00 0.00 C ATOM 353 O ARG A 25 0.719 -6.344 -12.089 1.00 0.00 O ATOM 354 CB ARG A 25 3.479 -6.288 -11.365 1.00 0.00 C ATOM 355 CG ARG A 25 4.957 -5.911 -11.423 1.00 0.00 C ATOM 356 CD ARG A 25 5.713 -5.785 -10.105 1.00 0.00 C ATOM 357 NE ARG A 25 7.148 -6.006 -10.489 1.00 0.00 N ATOM 358 CZ ARG A 25 7.937 -6.698 -9.720 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.660 -7.963 -9.661 1.00 0.00 N ATOM 360 NH2 ARG A 25 8.922 -6.129 -9.071 1.00 0.00 N ATOM 0 H ARG A 25 4.132 -4.800 -13.439 1.00 0.00 H new ATOM 0 HA ARG A 25 3.056 -7.567 -13.095 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.903 -5.499 -10.881 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.339 -7.193 -10.774 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.469 -6.656 -12.032 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.039 -4.959 -11.948 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.567 -4.804 -9.653 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.375 -6.524 -9.379 1.00 0.00 H new ATOM 0 HE ARG A 25 7.506 -5.611 -11.358 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.875 -8.339 -10.194 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.227 -8.583 -9.082 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.082 -5.126 -9.164 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.530 -6.689 -8.473 1.00 0.00 H new ATOM 374 N GLY A 26 1.198 -5.364 -14.010 1.00 0.00 N ATOM 375 CA GLY A 26 -0.201 -4.876 -14.193 1.00 0.00 C ATOM 376 C GLY A 26 -0.578 -3.978 -13.006 1.00 0.00 C ATOM 377 O GLY A 26 -1.749 -3.775 -12.746 1.00 0.00 O ATOM 0 H GLY A 26 1.844 -5.112 -14.759 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.287 -4.321 -15.127 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.888 -5.720 -14.260 1.00 0.00 H new ATOM 381 N TYR A 27 0.410 -3.448 -12.316 1.00 0.00 N ATOM 382 CA TYR A 27 0.077 -2.563 -11.146 1.00 0.00 C ATOM 383 C TYR A 27 -0.299 -1.156 -11.636 1.00 0.00 C ATOM 384 O TYR A 27 -0.490 -0.945 -12.816 1.00 0.00 O ATOM 385 CB TYR A 27 1.301 -2.476 -10.187 1.00 0.00 C ATOM 386 CG TYR A 27 1.535 -3.747 -9.336 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.832 -4.930 -9.513 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.504 -3.707 -8.348 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.097 -6.030 -8.725 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.765 -4.808 -7.562 1.00 0.00 C ATOM 391 CZ TYR A 27 2.065 -5.976 -7.747 1.00 0.00 C ATOM 392 OH TYR A 27 2.334 -7.083 -6.967 1.00 0.00 O ATOM 0 H TYR A 27 1.403 -3.583 -12.503 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.772 -2.989 -10.611 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.196 -2.278 -10.776 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.165 -1.626 -9.519 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.070 -4.990 -10.276 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.065 -2.797 -8.191 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.540 -6.943 -8.876 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.524 -4.753 -6.796 1.00 0.00 H new ATOM 0 HH TYR A 27 3.188 -6.956 -6.503 1.00 0.00 H new ATOM 402 N LYS A 28 -0.405 -0.217 -10.729 1.00 0.00 N ATOM 403 CA LYS A 28 -0.772 1.183 -11.122 1.00 0.00 C ATOM 404 C LYS A 28 0.474 1.952 -11.570 1.00 0.00 C ATOM 405 O LYS A 28 0.584 2.355 -12.711 1.00 0.00 O ATOM 406 CB LYS A 28 -1.408 1.900 -9.912 1.00 0.00 C ATOM 407 CG LYS A 28 -2.715 1.204 -9.506 1.00 0.00 C ATOM 408 CD LYS A 28 -2.931 1.401 -7.974 1.00 0.00 C ATOM 409 CE LYS A 28 -4.061 0.500 -7.476 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.788 -0.885 -7.958 1.00 0.00 N ATOM 0 H LYS A 28 -0.253 -0.358 -9.730 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.481 1.147 -11.949 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.712 1.899 -9.073 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.606 2.943 -10.161 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.554 1.621 -10.063 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.669 0.142 -9.748 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.010 1.171 -7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.170 2.444 -7.765 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.115 0.522 -6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.023 0.852 -7.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.666 -1.305 -8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.077 -0.855 -8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.430 -1.462 -7.171 1.00 0.00 H new ATOM 424 N GLY A 29 1.388 2.153 -10.667 1.00 0.00 N ATOM 425 CA GLY A 29 2.639 2.889 -11.013 1.00 0.00 C ATOM 426 C GLY A 29 3.680 2.657 -9.914 1.00 0.00 C ATOM 427 O GLY A 29 3.361 1.997 -8.945 1.00 0.00 O ATOM 0 H GLY A 29 1.325 1.839 -9.699 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.024 2.545 -11.973 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.432 3.954 -11.115 1.00 0.00 H new ATOM 431 N GLY A 30 4.874 3.179 -10.066 1.00 0.00 N ATOM 432 CA GLY A 30 5.920 2.974 -9.023 1.00 0.00 C ATOM 433 C GLY A 30 7.012 4.022 -9.154 1.00 0.00 C ATOM 434 O GLY A 30 7.248 4.550 -10.224 1.00 0.00 O ATOM 0 H GLY A 30 5.166 3.737 -10.868 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.470 3.031 -8.032 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.350 1.977 -9.121 1.00 0.00 H new ATOM 438 N HIS A 31 7.656 4.291 -8.052 1.00 0.00 N ATOM 439 CA HIS A 31 8.744 5.329 -8.051 1.00 0.00 C ATOM 440 C HIS A 31 9.539 5.214 -6.740 1.00 0.00 C ATOM 441 O HIS A 31 9.182 4.456 -5.862 1.00 0.00 O ATOM 442 CB HIS A 31 8.101 6.705 -8.030 1.00 0.00 C ATOM 443 CG HIS A 31 6.983 6.622 -6.919 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.874 5.901 -6.898 1.00 0.00 N ATOM 445 CD2 HIS A 31 6.985 7.294 -5.691 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.226 6.073 -5.783 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.904 6.913 -5.064 1.00 0.00 N ATOM 0 H HIS A 31 7.482 3.843 -7.152 1.00 0.00 H new ATOM 0 HA HIS A 31 9.380 5.187 -8.925 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.833 7.478 -7.795 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.674 6.955 -9.001 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.731 7.988 -5.333 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.294 5.602 -5.507 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.630 7.233 -4.135 1.00 0.00 H new ATOM 456 N CYS A 32 10.568 6.007 -6.622 1.00 0.00 N ATOM 457 CA CYS A 32 11.379 5.960 -5.362 1.00 0.00 C ATOM 458 C CYS A 32 10.663 6.857 -4.324 1.00 0.00 C ATOM 459 O CYS A 32 9.770 7.611 -4.669 1.00 0.00 O ATOM 460 CB CYS A 32 12.761 6.507 -5.641 1.00 0.00 C ATOM 461 SG CYS A 32 14.017 6.290 -4.362 1.00 0.00 S ATOM 0 H CYS A 32 10.882 6.675 -7.326 1.00 0.00 H new ATOM 0 HA CYS A 32 11.473 4.940 -4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.129 6.042 -6.556 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.666 7.574 -5.842 1.00 0.00 H new ATOM 504 N ALA A 36 17.802 9.071 0.860 1.00 0.00 N ATOM 505 CA ALA A 36 18.904 8.819 -0.126 1.00 0.00 C ATOM 506 C ALA A 36 18.465 7.797 -1.198 1.00 0.00 C ATOM 507 O ALA A 36 19.282 7.077 -1.734 1.00 0.00 O ATOM 508 CB ALA A 36 20.106 8.310 0.635 1.00 0.00 C ATOM 0 HA ALA A 36 19.153 9.744 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.923 8.119 -0.061 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.418 9.057 1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.845 7.386 1.151 1.00 0.00 H new ATOM 514 N ASN A 37 17.184 7.761 -1.497 1.00 0.00 N ATOM 515 CA ASN A 37 16.675 6.795 -2.537 1.00 0.00 C ATOM 516 C ASN A 37 17.059 5.361 -2.140 1.00 0.00 C ATOM 517 O ASN A 37 18.113 4.882 -2.494 1.00 0.00 O ATOM 518 CB ASN A 37 17.311 7.188 -3.899 1.00 0.00 C ATOM 519 CG ASN A 37 17.126 8.690 -4.105 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.023 9.191 -4.077 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.151 9.469 -4.306 1.00 0.00 N ATOM 0 H ASN A 37 16.471 8.353 -1.071 1.00 0.00 H new ATOM 0 HA ASN A 37 15.589 6.838 -2.615 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.370 6.932 -3.910 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.840 6.634 -4.711 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.012 10.471 -4.435 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.092 9.076 -4.335 1.00 0.00 H new ATOM 528 N VAL A 38 16.216 4.695 -1.398 1.00 0.00 N ATOM 529 CA VAL A 38 16.524 3.289 -0.969 1.00 0.00 C ATOM 530 C VAL A 38 15.414 2.278 -1.302 1.00 0.00 C ATOM 531 O VAL A 38 15.689 1.101 -1.449 1.00 0.00 O ATOM 532 CB VAL A 38 16.782 3.274 0.570 1.00 0.00 C ATOM 533 CG1 VAL A 38 18.108 3.920 0.905 1.00 0.00 C ATOM 534 CG2 VAL A 38 15.697 4.023 1.303 1.00 0.00 C ATOM 0 H VAL A 38 15.323 5.060 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 38 17.406 2.977 -1.529 1.00 0.00 H new ATOM 0 HB VAL A 38 16.791 2.230 0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.262 3.896 1.984 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.913 3.376 0.411 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.106 4.955 0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.898 3.999 2.374 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.674 5.058 0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.733 3.554 1.104 1.00 0.00 H new ATOM 544 N ASN A 39 14.188 2.725 -1.404 1.00 0.00 N ATOM 545 CA ASN A 39 13.072 1.782 -1.719 1.00 0.00 C ATOM 546 C ASN A 39 12.201 2.257 -2.883 1.00 0.00 C ATOM 547 O ASN A 39 11.924 3.439 -2.976 1.00 0.00 O ATOM 548 CB ASN A 39 12.134 1.655 -0.547 1.00 0.00 C ATOM 549 CG ASN A 39 12.805 1.325 0.772 1.00 0.00 C ATOM 550 OD1 ASN A 39 12.793 2.233 1.701 1.00 0.00 O flip ATOM 551 ND2 ASN A 39 13.343 0.259 0.984 1.00 0.00 N flip ATOM 0 H ASN A 39 13.912 3.699 -1.283 1.00 0.00 H new ATOM 0 HA ASN A 39 13.561 0.841 -1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.586 2.590 -0.436 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.400 0.880 -0.769 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.356 -0.459 0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.782 0.080 1.887 1.00 0.00 H new ATOM 558 N CYS A 40 11.759 1.350 -3.718 1.00 0.00 N ATOM 559 CA CYS A 40 10.895 1.770 -4.868 1.00 0.00 C ATOM 560 C CYS A 40 9.485 1.286 -4.496 1.00 0.00 C ATOM 561 O CYS A 40 9.207 0.105 -4.413 1.00 0.00 O ATOM 562 CB CYS A 40 11.384 1.116 -6.176 1.00 0.00 C ATOM 563 SG CYS A 40 11.610 2.361 -7.471 1.00 0.00 S ATOM 0 H CYS A 40 11.954 0.351 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 40 10.920 2.846 -5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.325 0.595 -5.998 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.663 0.368 -6.506 1.00 0.00 H new ATOM 568 N TRP A 41 8.602 2.225 -4.299 1.00 0.00 N ATOM 569 CA TRP A 41 7.202 1.870 -3.906 1.00 0.00 C ATOM 570 C TRP A 41 6.242 1.998 -5.091 1.00 0.00 C ATOM 571 O TRP A 41 6.406 2.871 -5.925 1.00 0.00 O ATOM 572 CB TRP A 41 6.745 2.814 -2.779 1.00 0.00 C ATOM 573 CG TRP A 41 7.818 2.922 -1.687 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.866 3.800 -1.682 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.875 2.150 -0.586 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.498 3.496 -0.566 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.984 2.514 0.167 1.00 0.00 C ATOM 578 CE3 TRP A 41 7.032 1.123 -0.151 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.259 1.849 1.359 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.310 0.461 1.046 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.426 0.825 1.803 1.00 0.00 C ATOM 0 H TRP A 41 8.786 3.224 -4.392 1.00 0.00 H new ATOM 0 HA TRP A 41 7.190 0.834 -3.568 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.537 3.802 -3.189 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.815 2.446 -2.346 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.115 4.556 -2.412 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.342 3.991 -0.278 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.170 0.843 -0.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.123 2.129 1.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.662 -0.333 1.387 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.642 0.314 2.730 1.00 0.00 H new ATOM 592 N CYS A 42 5.259 1.138 -5.137 1.00 0.00 N ATOM 593 CA CYS A 42 4.255 1.164 -6.239 1.00 0.00 C ATOM 594 C CYS A 42 2.960 1.753 -5.690 1.00 0.00 C ATOM 595 O CYS A 42 2.781 1.867 -4.497 1.00 0.00 O ATOM 596 CB CYS A 42 3.964 -0.277 -6.762 1.00 0.00 C ATOM 597 SG CYS A 42 4.952 -1.026 -8.084 1.00 0.00 S ATOM 0 H CYS A 42 5.108 0.405 -4.444 1.00 0.00 H new ATOM 0 HA CYS A 42 4.646 1.762 -7.062 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.028 -0.944 -5.902 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.927 -0.288 -7.097 1.00 0.00 H new ATOM 602 N GLU A 43 2.073 2.106 -6.566 1.00 0.00 N ATOM 603 CA GLU A 43 0.788 2.684 -6.133 1.00 0.00 C ATOM 604 C GLU A 43 -0.228 1.591 -5.762 1.00 0.00 C ATOM 605 O GLU A 43 -1.186 1.864 -5.060 1.00 0.00 O ATOM 606 CB GLU A 43 0.388 3.604 -7.300 1.00 0.00 C ATOM 607 CG GLU A 43 1.286 4.896 -7.243 1.00 0.00 C ATOM 608 CD GLU A 43 2.577 4.823 -8.050 1.00 0.00 C ATOM 609 OE1 GLU A 43 2.465 5.097 -9.231 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.612 4.514 -7.478 1.00 0.00 O ATOM 0 H GLU A 43 2.188 2.016 -7.576 1.00 0.00 H new ATOM 0 HA GLU A 43 0.844 3.260 -5.209 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.523 3.090 -8.252 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.666 3.871 -7.228 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.700 5.743 -7.600 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.538 5.099 -6.202 1.00 0.00 H new ATOM 617 N THR A 44 -0.012 0.376 -6.218 1.00 0.00 N ATOM 618 CA THR A 44 -1.013 -0.672 -5.841 1.00 0.00 C ATOM 619 C THR A 44 -0.678 -1.226 -4.431 1.00 0.00 C ATOM 620 O THR A 44 -1.257 -2.231 -4.041 1.00 0.00 O ATOM 621 CB THR A 44 -1.011 -1.804 -6.906 1.00 0.00 C ATOM 622 OG1 THR A 44 -2.256 -2.425 -6.599 1.00 0.00 O ATOM 623 CG2 THR A 44 -0.022 -2.914 -6.660 1.00 0.00 C ATOM 624 OXT THR A 44 0.150 -0.598 -3.790 1.00 0.00 O ATOM 0 H THR A 44 0.769 0.077 -6.802 1.00 0.00 H new ATOM 0 HA THR A 44 -2.012 -0.237 -5.809 1.00 0.00 H new ATOM 0 HB THR A 44 -0.808 -1.391 -7.894 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.323 -2.563 -5.631 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.099 -3.653 -7.457 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.988 -2.504 -6.641 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.239 -3.389 -5.703 1.00 0.00 H new