USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 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 13 ASN : amide:sc= -2.63! K(o=-15!,f=-15) USER MOD Set 1.2: A 17 ASN : amide:sc= -9.78! C(o=-15!,f=-27!) USER MOD Set 1.3: A 26 LYS NZ :NH3+ 155:sc= -2.82! (180deg=-0.323) USER MOD Single : A 1 THR N :NH3+ 164:sc= -0.166 (180deg=-0.786) USER MOD Single : A 1 THR OG1 : rot 160:sc= -0.77! USER MOD Single : A 7 SER OG : rot 89:sc= 1.25 USER MOD Single : A 8 MET CE :methyl -145:sc= -0.41 (180deg=-1.97!) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 79:sc= 1.14 USER MOD Single : A 15 THR OG1 : rot -76:sc= 0.379 USER MOD Single : A 21 TYR OH : rot 180:sc= 0.293 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -3.41 K(o=-3.4,f=-6.4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 168:sc= -0.922 (180deg=-1.49) USER MOD Single : A 38 SER OG : rot 108:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 19.559 10.263 -6.577 1.00 0.00 N ATOM 2 CA THR A 1 18.344 10.030 -5.757 1.00 0.00 C ATOM 3 C THR A 1 18.746 9.368 -4.439 1.00 0.00 C ATOM 4 O THR A 1 19.632 8.531 -4.398 1.00 0.00 O ATOM 5 CB THR A 1 17.361 9.122 -6.513 1.00 0.00 C ATOM 6 OG1 THR A 1 16.453 8.535 -5.585 1.00 0.00 O ATOM 7 CG2 THR A 1 18.121 8.014 -7.255 1.00 0.00 C ATOM 0 H1 THR A 1 19.282 10.455 -7.561 1.00 0.00 H new ATOM 0 H2 THR A 1 20.082 11.079 -6.199 1.00 0.00 H new ATOM 0 H3 THR A 1 20.166 9.419 -6.546 1.00 0.00 H new ATOM 0 HA THR A 1 17.857 10.984 -5.556 1.00 0.00 H new ATOM 0 HB THR A 1 16.813 9.721 -7.240 1.00 0.00 H new ATOM 0 HG1 THR A 1 15.653 8.228 -6.060 1.00 0.00 H new ATOM 0 HG21 THR A 1 17.412 7.379 -7.786 1.00 0.00 H new ATOM 0 HG22 THR A 1 18.812 8.462 -7.969 1.00 0.00 H new ATOM 0 HG23 THR A 1 18.680 7.413 -6.538 1.00 0.00 H new ATOM 17 N VAL A 2 18.040 9.659 -3.379 1.00 0.00 N ATOM 18 CA VAL A 2 18.311 8.965 -2.091 1.00 0.00 C ATOM 19 C VAL A 2 18.087 7.468 -2.299 1.00 0.00 C ATOM 20 O VAL A 2 18.701 6.640 -1.656 1.00 0.00 O ATOM 21 CB VAL A 2 17.357 9.489 -1.010 1.00 0.00 C ATOM 22 CG1 VAL A 2 17.880 9.090 0.373 1.00 0.00 C ATOM 23 CG2 VAL A 2 17.270 11.018 -1.091 1.00 0.00 C ATOM 0 H VAL A 2 17.288 10.347 -3.351 1.00 0.00 H new ATOM 0 HA VAL A 2 19.336 9.150 -1.771 1.00 0.00 H new ATOM 0 HB VAL A 2 16.368 9.058 -1.169 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.201 9.463 1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 2 17.941 8.004 0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 2 18.870 9.519 0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 2 16.591 11.385 -0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 2 18.260 11.447 -0.937 1.00 0.00 H new ATOM 0 HG23 VAL A 2 16.897 11.310 -2.073 1.00 0.00 H new ATOM 33 N PHE A 3 17.270 7.123 -3.256 1.00 0.00 N ATOM 34 CA PHE A 3 17.061 5.688 -3.589 1.00 0.00 C ATOM 35 C PHE A 3 18.412 5.069 -3.964 1.00 0.00 C ATOM 36 O PHE A 3 18.772 3.997 -3.509 1.00 0.00 O ATOM 37 CB PHE A 3 16.094 5.588 -4.775 1.00 0.00 C ATOM 38 CG PHE A 3 16.232 4.235 -5.431 1.00 0.00 C ATOM 39 CD1 PHE A 3 15.580 3.121 -4.892 1.00 0.00 C ATOM 40 CD2 PHE A 3 17.023 4.100 -6.574 1.00 0.00 C ATOM 41 CE1 PHE A 3 15.721 1.868 -5.499 1.00 0.00 C ATOM 42 CE2 PHE A 3 17.163 2.848 -7.182 1.00 0.00 C ATOM 43 CZ PHE A 3 16.513 1.732 -6.644 1.00 0.00 C ATOM 0 H PHE A 3 16.735 7.779 -3.825 1.00 0.00 H new ATOM 0 HA PHE A 3 16.641 5.156 -2.736 1.00 0.00 H new ATOM 0 HB2 PHE A 3 15.069 5.735 -4.434 1.00 0.00 H new ATOM 0 HB3 PHE A 3 16.306 6.376 -5.497 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.968 3.228 -4.008 1.00 0.00 H new ATOM 0 HD2 PHE A 3 17.526 4.961 -6.988 1.00 0.00 H new ATOM 0 HE1 PHE A 3 15.219 1.007 -5.084 1.00 0.00 H new ATOM 0 HE2 PHE A 3 17.773 2.743 -8.067 1.00 0.00 H new ATOM 0 HZ PHE A 3 16.623 0.765 -7.113 1.00 0.00 H new ATOM 53 N ALA A 4 19.188 5.767 -4.748 1.00 0.00 N ATOM 54 CA ALA A 4 20.542 5.256 -5.101 1.00 0.00 C ATOM 55 C ALA A 4 21.380 5.174 -3.829 1.00 0.00 C ATOM 56 O ALA A 4 22.122 4.232 -3.621 1.00 0.00 O ATOM 57 CB ALA A 4 21.213 6.209 -6.090 1.00 0.00 C ATOM 0 H ALA A 4 18.943 6.668 -5.159 1.00 0.00 H new ATOM 0 HA ALA A 4 20.456 4.270 -5.559 1.00 0.00 H new ATOM 0 HB1 ALA A 4 22.203 5.831 -6.345 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.608 6.281 -6.994 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.307 7.196 -5.637 1.00 0.00 H new ATOM 63 N PHE A 5 21.221 6.125 -2.950 1.00 0.00 N ATOM 64 CA PHE A 5 21.955 6.072 -1.656 1.00 0.00 C ATOM 65 C PHE A 5 21.539 4.807 -0.921 1.00 0.00 C ATOM 66 O PHE A 5 22.352 3.965 -0.628 1.00 0.00 O ATOM 67 CB PHE A 5 21.607 7.294 -0.801 1.00 0.00 C ATOM 68 CG PHE A 5 22.745 7.582 0.155 1.00 0.00 C ATOM 69 CD1 PHE A 5 23.846 8.341 -0.266 1.00 0.00 C ATOM 70 CD2 PHE A 5 22.697 7.088 1.464 1.00 0.00 C ATOM 71 CE1 PHE A 5 24.895 8.607 0.623 1.00 0.00 C ATOM 72 CE2 PHE A 5 23.747 7.354 2.352 1.00 0.00 C ATOM 73 CZ PHE A 5 24.846 8.113 1.931 1.00 0.00 C ATOM 0 H PHE A 5 20.615 6.936 -3.073 1.00 0.00 H new ATOM 0 HA PHE A 5 23.029 6.070 -1.842 1.00 0.00 H new ATOM 0 HB2 PHE A 5 21.427 8.159 -1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 5 20.688 7.112 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 5 23.885 8.721 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 5 21.850 6.502 1.789 1.00 0.00 H new ATOM 0 HE1 PHE A 5 25.742 9.194 0.299 1.00 0.00 H new ATOM 0 HE2 PHE A 5 23.709 6.974 3.362 1.00 0.00 H new ATOM 0 HZ PHE A 5 25.656 8.317 2.616 1.00 0.00 H new ATOM 83 N ALA A 6 20.270 4.649 -0.661 1.00 0.00 N ATOM 84 CA ALA A 6 19.794 3.409 0.016 1.00 0.00 C ATOM 85 C ALA A 6 20.296 2.189 -0.758 1.00 0.00 C ATOM 86 O ALA A 6 20.731 1.214 -0.180 1.00 0.00 O ATOM 87 CB ALA A 6 18.263 3.392 0.053 1.00 0.00 C ATOM 0 H ALA A 6 19.541 5.326 -0.888 1.00 0.00 H new ATOM 0 HA ALA A 6 20.178 3.384 1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.921 2.484 0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.903 4.262 0.601 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.874 3.418 -0.965 1.00 0.00 H new ATOM 93 N SER A 7 20.262 2.248 -2.062 1.00 0.00 N ATOM 94 CA SER A 7 20.760 1.104 -2.877 1.00 0.00 C ATOM 95 C SER A 7 22.217 0.829 -2.521 1.00 0.00 C ATOM 96 O SER A 7 22.558 -0.227 -2.020 1.00 0.00 O ATOM 97 CB SER A 7 20.665 1.455 -4.359 1.00 0.00 C ATOM 98 OG SER A 7 19.311 1.749 -4.688 1.00 0.00 O ATOM 0 H SER A 7 19.910 3.041 -2.599 1.00 0.00 H new ATOM 0 HA SER A 7 20.156 0.221 -2.671 1.00 0.00 H new ATOM 0 HB2 SER A 7 21.300 2.312 -4.583 1.00 0.00 H new ATOM 0 HB3 SER A 7 21.026 0.624 -4.965 1.00 0.00 H new ATOM 0 HG SER A 7 19.141 2.705 -4.552 1.00 0.00 H new ATOM 104 N MET A 8 23.074 1.783 -2.752 1.00 0.00 N ATOM 105 CA MET A 8 24.507 1.594 -2.404 1.00 0.00 C ATOM 106 C MET A 8 24.611 1.270 -0.919 1.00 0.00 C ATOM 107 O MET A 8 25.386 0.433 -0.509 1.00 0.00 O ATOM 108 CB MET A 8 25.280 2.879 -2.705 1.00 0.00 C ATOM 109 CG MET A 8 26.126 2.676 -3.963 1.00 0.00 C ATOM 110 SD MET A 8 26.634 4.286 -4.622 1.00 0.00 S ATOM 111 CE MET A 8 24.989 4.882 -5.094 1.00 0.00 C ATOM 0 H MET A 8 22.843 2.686 -3.167 1.00 0.00 H new ATOM 0 HA MET A 8 24.929 0.779 -2.992 1.00 0.00 H new ATOM 0 HB2 MET A 8 24.588 3.709 -2.848 1.00 0.00 H new ATOM 0 HB3 MET A 8 25.919 3.139 -1.861 1.00 0.00 H new ATOM 0 HG2 MET A 8 27.004 2.074 -3.729 1.00 0.00 H new ATOM 0 HG3 MET A 8 25.555 2.129 -4.713 1.00 0.00 H new ATOM 0 HE1 MET A 8 25.065 5.479 -6.003 1.00 0.00 H new ATOM 0 HE2 MET A 8 24.331 4.031 -5.273 1.00 0.00 H new ATOM 0 HE3 MET A 8 24.580 5.494 -4.291 1.00 0.00 H new ATOM 121 N LEU A 9 23.817 1.909 -0.117 1.00 0.00 N ATOM 122 CA LEU A 9 23.835 1.634 1.342 1.00 0.00 C ATOM 123 C LEU A 9 23.620 0.138 1.562 1.00 0.00 C ATOM 124 O LEU A 9 24.482 -0.551 2.060 1.00 0.00 O ATOM 125 CB LEU A 9 22.710 2.432 2.020 1.00 0.00 C ATOM 126 CG LEU A 9 23.245 3.140 3.269 1.00 0.00 C ATOM 127 CD1 LEU A 9 22.094 3.854 3.981 1.00 0.00 C ATOM 128 CD2 LEU A 9 23.869 2.110 4.220 1.00 0.00 C ATOM 0 H LEU A 9 23.147 2.619 -0.412 1.00 0.00 H new ATOM 0 HA LEU A 9 24.792 1.931 1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 9 22.303 3.165 1.323 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.893 1.764 2.293 1.00 0.00 H new ATOM 0 HG LEU A 9 24.002 3.867 2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 9 22.473 4.358 4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 9 21.650 4.588 3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 9 21.338 3.125 4.272 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.248 2.617 5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.113 1.381 4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.689 1.599 3.716 1.00 0.00 H new ATOM 140 N CYS A 10 22.479 -0.364 1.173 1.00 0.00 N ATOM 141 CA CYS A 10 22.192 -1.819 1.337 1.00 0.00 C ATOM 142 C CYS A 10 23.278 -2.646 0.647 1.00 0.00 C ATOM 143 O CYS A 10 23.817 -3.582 1.214 1.00 0.00 O ATOM 144 CB CYS A 10 20.839 -2.141 0.701 1.00 0.00 C ATOM 145 SG CYS A 10 19.518 -1.893 1.914 1.00 0.00 S ATOM 0 H CYS A 10 21.727 0.176 0.745 1.00 0.00 H new ATOM 0 HA CYS A 10 22.173 -2.062 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 10 20.673 -1.502 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.830 -3.171 0.345 1.00 0.00 H new ATOM 0 HG CYS A 10 18.370 -2.166 1.368 1.00 0.00 H new ATOM 151 N LEU A 11 23.570 -2.344 -0.586 1.00 0.00 N ATOM 152 CA LEU A 11 24.581 -3.140 -1.338 1.00 0.00 C ATOM 153 C LEU A 11 25.903 -3.136 -0.564 1.00 0.00 C ATOM 154 O LEU A 11 26.409 -4.168 -0.162 1.00 0.00 O ATOM 155 CB LEU A 11 24.784 -2.508 -2.721 1.00 0.00 C ATOM 156 CG LEU A 11 23.989 -3.289 -3.774 1.00 0.00 C ATOM 157 CD1 LEU A 11 22.489 -3.087 -3.543 1.00 0.00 C ATOM 158 CD2 LEU A 11 24.355 -2.777 -5.171 1.00 0.00 C ATOM 0 H LEU A 11 23.150 -1.576 -1.109 1.00 0.00 H new ATOM 0 HA LEU A 11 24.238 -4.168 -1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.460 -1.467 -2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.843 -2.508 -2.979 1.00 0.00 H new ATOM 0 HG LEU A 11 24.231 -4.349 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.927 -3.643 -4.293 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.222 -3.447 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.248 -2.027 -3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.791 -3.331 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 11 24.113 -1.717 -5.245 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.422 -2.918 -5.342 1.00 0.00 H new ATOM 170 N LEU A 12 26.440 -1.976 -0.318 1.00 0.00 N ATOM 171 CA LEU A 12 27.701 -1.881 0.469 1.00 0.00 C ATOM 172 C LEU A 12 27.487 -2.522 1.835 1.00 0.00 C ATOM 173 O LEU A 12 28.392 -3.085 2.422 1.00 0.00 O ATOM 174 CB LEU A 12 28.062 -0.410 0.675 1.00 0.00 C ATOM 175 CG LEU A 12 29.002 0.064 -0.442 1.00 0.00 C ATOM 176 CD1 LEU A 12 28.325 -0.115 -1.802 1.00 0.00 C ATOM 177 CD2 LEU A 12 29.335 1.545 -0.240 1.00 0.00 C ATOM 0 H LEU A 12 26.058 -1.083 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 12 28.502 -2.391 -0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.157 0.197 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.541 -0.278 1.645 1.00 0.00 H new ATOM 0 HG LEU A 12 29.917 -0.527 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.997 0.223 -2.590 1.00 0.00 H new ATOM 0 HD12 LEU A 12 28.088 -1.168 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.407 0.472 -1.831 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.003 1.879 -1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.417 2.131 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.823 1.680 0.725 1.00 0.00 H new ATOM 189 N ASN A 13 26.319 -2.360 2.381 1.00 0.00 N ATOM 190 CA ASN A 13 26.059 -2.872 3.750 1.00 0.00 C ATOM 191 C ASN A 13 26.107 -4.384 3.745 1.00 0.00 C ATOM 192 O ASN A 13 26.600 -5.000 4.666 1.00 0.00 O ATOM 193 CB ASN A 13 24.678 -2.429 4.224 1.00 0.00 C ATOM 194 CG ASN A 13 24.803 -1.300 5.247 1.00 0.00 C ATOM 195 OD1 ASN A 13 23.899 -1.069 6.022 1.00 0.00 O ATOM 196 ND2 ASN A 13 25.890 -0.585 5.292 1.00 0.00 N ATOM 0 H ASN A 13 25.529 -1.893 1.936 1.00 0.00 H new ATOM 0 HA ASN A 13 26.821 -2.475 4.421 1.00 0.00 H new ATOM 0 HB2 ASN A 13 24.085 -2.094 3.373 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.150 -3.273 4.667 1.00 0.00 H new ATOM 0 HD21 ASN A 13 25.979 0.166 5.977 1.00 0.00 H new ATOM 0 HD22 ASN A 13 26.653 -0.775 4.642 1.00 0.00 H new ATOM 203 N SER A 14 25.531 -4.990 2.757 1.00 0.00 N ATOM 204 CA SER A 14 25.471 -6.469 2.750 1.00 0.00 C ATOM 205 C SER A 14 26.767 -7.042 2.167 1.00 0.00 C ATOM 206 O SER A 14 26.825 -8.192 1.770 1.00 0.00 O ATOM 207 CB SER A 14 24.281 -6.926 1.904 1.00 0.00 C ATOM 208 OG SER A 14 23.269 -5.920 1.929 1.00 0.00 O ATOM 0 H SER A 14 25.100 -4.529 1.956 1.00 0.00 H new ATOM 0 HA SER A 14 25.352 -6.828 3.772 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.600 -7.112 0.878 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.885 -7.865 2.290 1.00 0.00 H new ATOM 0 HG SER A 14 23.508 -5.200 1.308 1.00 0.00 H new ATOM 214 N THR A 15 27.784 -6.237 2.049 1.00 0.00 N ATOM 215 CA THR A 15 29.046 -6.713 1.422 1.00 0.00 C ATOM 216 C THR A 15 30.234 -6.321 2.285 1.00 0.00 C ATOM 217 O THR A 15 31.059 -7.140 2.652 1.00 0.00 O ATOM 218 CB THR A 15 29.173 -6.049 0.055 1.00 0.00 C ATOM 219 OG1 THR A 15 28.841 -4.671 0.175 1.00 0.00 O ATOM 220 CG2 THR A 15 28.207 -6.718 -0.912 1.00 0.00 C ATOM 0 H THR A 15 27.795 -5.266 2.361 1.00 0.00 H new ATOM 0 HA THR A 15 29.028 -7.798 1.322 1.00 0.00 H new ATOM 0 HB THR A 15 30.193 -6.149 -0.315 1.00 0.00 H new ATOM 0 HG1 THR A 15 27.869 -4.574 0.254 1.00 0.00 H new ATOM 0 HG21 THR A 15 28.291 -6.249 -1.893 1.00 0.00 H new ATOM 0 HG22 THR A 15 28.450 -7.777 -0.994 1.00 0.00 H new ATOM 0 HG23 THR A 15 27.187 -6.607 -0.543 1.00 0.00 H new ATOM 228 N VAL A 16 30.373 -5.061 2.528 1.00 0.00 N ATOM 229 CA VAL A 16 31.553 -4.564 3.267 1.00 0.00 C ATOM 230 C VAL A 16 31.089 -3.475 4.201 1.00 0.00 C ATOM 231 O VAL A 16 31.188 -2.293 3.911 1.00 0.00 O ATOM 232 CB VAL A 16 32.570 -4.000 2.273 1.00 0.00 C ATOM 233 CG1 VAL A 16 33.948 -4.613 2.534 1.00 0.00 C ATOM 234 CG2 VAL A 16 32.146 -4.323 0.832 1.00 0.00 C ATOM 0 H VAL A 16 29.710 -4.341 2.242 1.00 0.00 H new ATOM 0 HA VAL A 16 32.023 -5.369 3.832 1.00 0.00 H new ATOM 0 HB VAL A 16 32.615 -2.919 2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 16 34.667 -4.207 1.823 1.00 0.00 H new ATOM 0 HG12 VAL A 16 34.266 -4.374 3.549 1.00 0.00 H new ATOM 0 HG13 VAL A 16 33.893 -5.695 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 16 32.880 -3.915 0.137 1.00 0.00 H new ATOM 0 HG22 VAL A 16 32.086 -5.404 0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 16 31.171 -3.880 0.632 1.00 0.00 H new ATOM 244 N ASN A 17 30.514 -3.855 5.294 1.00 0.00 N ATOM 245 CA ASN A 17 29.984 -2.821 6.205 1.00 0.00 C ATOM 246 C ASN A 17 29.812 -3.322 7.634 1.00 0.00 C ATOM 247 O ASN A 17 30.146 -2.613 8.558 1.00 0.00 O ATOM 248 CB ASN A 17 28.665 -2.316 5.666 1.00 0.00 C ATOM 249 CG ASN A 17 28.727 -0.803 5.651 1.00 0.00 C ATOM 250 OD1 ASN A 17 28.211 -0.161 4.758 1.00 0.00 O ATOM 251 ND2 ASN A 17 29.421 -0.209 6.562 1.00 0.00 N ATOM 0 H ASN A 17 30.388 -4.822 5.594 1.00 0.00 H new ATOM 0 HA ASN A 17 30.713 -2.012 6.247 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.488 -2.702 4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 17 27.840 -2.659 6.290 1.00 0.00 H new ATOM 0 HD21 ASN A 17 29.538 0.804 6.534 1.00 0.00 H new ATOM 0 HD22 ASN A 17 29.852 -0.752 7.310 1.00 0.00 H new ATOM 258 N PRO A 18 29.345 -4.525 7.845 1.00 0.00 N ATOM 259 CA PRO A 18 29.207 -5.064 9.224 1.00 0.00 C ATOM 260 C PRO A 18 30.582 -5.231 9.864 1.00 0.00 C ATOM 261 O PRO A 18 30.740 -5.873 10.887 1.00 0.00 O ATOM 262 CB PRO A 18 28.519 -6.424 9.055 1.00 0.00 C ATOM 263 CG PRO A 18 28.110 -6.526 7.620 1.00 0.00 C ATOM 264 CD PRO A 18 28.912 -5.493 6.830 1.00 0.00 C ATOM 0 HA PRO A 18 28.635 -4.400 9.872 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.196 -7.235 9.323 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.652 -6.503 9.711 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.300 -7.529 7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.041 -6.342 7.514 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.764 -5.950 6.326 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.303 -5.019 6.061 1.00 0.00 H new ATOM 272 N ILE A 19 31.584 -4.687 9.230 1.00 0.00 N ATOM 273 CA ILE A 19 32.964 -4.829 9.737 1.00 0.00 C ATOM 274 C ILE A 19 33.554 -3.436 9.967 1.00 0.00 C ATOM 275 O ILE A 19 32.959 -2.609 10.629 1.00 0.00 O ATOM 276 CB ILE A 19 33.805 -5.614 8.715 1.00 0.00 C ATOM 277 CG1 ILE A 19 32.953 -6.723 8.084 1.00 0.00 C ATOM 278 CG2 ILE A 19 35.009 -6.250 9.413 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.390 -6.237 6.750 1.00 0.00 C ATOM 0 H ILE A 19 31.497 -4.144 8.371 1.00 0.00 H new ATOM 0 HA ILE A 19 32.966 -5.375 10.680 1.00 0.00 H new ATOM 0 HB ILE A 19 34.149 -4.928 7.941 1.00 0.00 H new ATOM 0 HG12 ILE A 19 33.557 -7.618 7.932 1.00 0.00 H new ATOM 0 HG13 ILE A 19 32.140 -6.998 8.756 1.00 0.00 H new ATOM 0 HG21 ILE A 19 35.601 -6.804 8.685 1.00 0.00 H new ATOM 0 HG22 ILE A 19 35.624 -5.470 9.861 1.00 0.00 H new ATOM 0 HG23 ILE A 19 34.661 -6.930 10.191 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.785 -7.025 6.302 1.00 0.00 H new ATOM 0 HD12 ILE A 19 31.772 -5.355 6.916 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.211 -5.984 6.079 1.00 0.00 H new ATOM 291 N ILE A 20 34.702 -3.157 9.413 1.00 0.00 N ATOM 292 CA ILE A 20 35.310 -1.806 9.595 1.00 0.00 C ATOM 293 C ILE A 20 34.848 -0.901 8.461 1.00 0.00 C ATOM 294 O ILE A 20 34.959 0.307 8.527 1.00 0.00 O ATOM 295 CB ILE A 20 36.843 -1.893 9.567 1.00 0.00 C ATOM 296 CG1 ILE A 20 37.292 -3.311 9.195 1.00 0.00 C ATOM 297 CG2 ILE A 20 37.401 -1.542 10.948 1.00 0.00 C ATOM 298 CD1 ILE A 20 36.962 -3.582 7.729 1.00 0.00 C ATOM 0 H ILE A 20 35.246 -3.805 8.843 1.00 0.00 H new ATOM 0 HA ILE A 20 34.997 -1.406 10.559 1.00 0.00 H new ATOM 0 HB ILE A 20 37.217 -1.191 8.822 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.363 -3.421 9.364 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.793 -4.041 9.832 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.489 -1.604 10.927 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.100 -0.529 11.215 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.012 -2.243 11.687 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.281 -4.590 7.465 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.887 -3.490 7.575 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.482 -2.860 7.099 1.00 0.00 H new ATOM 310 N TYR A 21 34.339 -1.476 7.412 1.00 0.00 N ATOM 311 CA TYR A 21 33.882 -0.651 6.267 1.00 0.00 C ATOM 312 C TYR A 21 32.628 0.127 6.680 1.00 0.00 C ATOM 313 O TYR A 21 31.712 0.285 5.897 1.00 0.00 O ATOM 314 CB TYR A 21 33.545 -1.553 5.076 1.00 0.00 C ATOM 315 CG TYR A 21 34.788 -2.234 4.547 1.00 0.00 C ATOM 316 CD1 TYR A 21 35.337 -3.323 5.232 1.00 0.00 C ATOM 317 CD2 TYR A 21 35.384 -1.781 3.363 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.486 -3.954 4.739 1.00 0.00 C ATOM 319 CE2 TYR A 21 36.530 -2.415 2.871 1.00 0.00 C ATOM 320 CZ TYR A 21 37.081 -3.500 3.558 1.00 0.00 C ATOM 321 OH TYR A 21 38.217 -4.109 3.076 1.00 0.00 O ATOM 0 H TYR A 21 34.220 -2.483 7.299 1.00 0.00 H new ATOM 0 HA TYR A 21 34.674 0.041 5.981 1.00 0.00 H new ATOM 0 HB2 TYR A 21 32.815 -2.304 5.378 1.00 0.00 H new ATOM 0 HB3 TYR A 21 33.085 -0.961 4.285 1.00 0.00 H new ATOM 0 HD1 TYR A 21 34.875 -3.677 6.141 1.00 0.00 H new ATOM 0 HD2 TYR A 21 34.959 -0.943 2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 21 36.913 -4.791 5.271 1.00 0.00 H new ATOM 0 HE2 TYR A 21 36.990 -2.065 1.958 1.00 0.00 H new ATOM 0 HH TYR A 21 38.497 -3.669 2.246 1.00 0.00 H new ATOM 331 N ALA A 22 32.580 0.593 7.906 1.00 0.00 N ATOM 332 CA ALA A 22 31.392 1.348 8.407 1.00 0.00 C ATOM 333 C ALA A 22 30.849 2.240 7.301 1.00 0.00 C ATOM 334 O ALA A 22 29.731 2.081 6.865 1.00 0.00 O ATOM 335 CB ALA A 22 31.801 2.210 9.605 1.00 0.00 C ATOM 0 H ALA A 22 33.328 0.479 8.590 1.00 0.00 H new ATOM 0 HA ALA A 22 30.620 0.643 8.714 1.00 0.00 H new ATOM 0 HB1 ALA A 22 30.934 2.761 9.970 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.185 1.570 10.399 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.575 2.914 9.299 1.00 0.00 H new ATOM 341 N LEU A 23 31.655 3.122 6.786 1.00 0.00 N ATOM 342 CA LEU A 23 31.209 3.957 5.639 1.00 0.00 C ATOM 343 C LEU A 23 32.274 4.999 5.349 1.00 0.00 C ATOM 344 O LEU A 23 33.057 4.849 4.436 1.00 0.00 O ATOM 345 CB LEU A 23 29.880 4.653 5.972 1.00 0.00 C ATOM 346 CG LEU A 23 28.757 4.015 5.151 1.00 0.00 C ATOM 347 CD1 LEU A 23 27.405 4.352 5.780 1.00 0.00 C ATOM 348 CD2 LEU A 23 28.796 4.560 3.722 1.00 0.00 C ATOM 0 H LEU A 23 32.605 3.301 7.110 1.00 0.00 H new ATOM 0 HA LEU A 23 31.059 3.323 4.765 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.665 4.562 7.037 1.00 0.00 H new ATOM 0 HB3 LEU A 23 29.948 5.718 5.751 1.00 0.00 H new ATOM 0 HG LEU A 23 28.893 2.934 5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.607 3.897 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 23 27.372 3.967 6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.271 5.434 5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.996 4.106 3.137 1.00 0.00 H new ATOM 0 HD22 LEU A 23 28.662 5.642 3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 23 29.758 4.322 3.268 1.00 0.00 H new ATOM 360 N ARG A 24 32.301 6.036 6.138 1.00 0.00 N ATOM 361 CA ARG A 24 33.300 7.135 5.970 1.00 0.00 C ATOM 362 C ARG A 24 33.915 7.097 4.565 1.00 0.00 C ATOM 363 O ARG A 24 33.342 7.602 3.615 1.00 0.00 O ATOM 364 CB ARG A 24 34.391 6.989 7.042 1.00 0.00 C ATOM 365 CG ARG A 24 35.114 8.327 7.240 1.00 0.00 C ATOM 366 CD ARG A 24 34.114 9.416 7.661 1.00 0.00 C ATOM 367 NE ARG A 24 33.008 8.795 8.457 1.00 0.00 N ATOM 368 CZ ARG A 24 33.011 8.845 9.767 1.00 0.00 C ATOM 369 NH1 ARG A 24 33.967 9.463 10.403 1.00 0.00 N ATOM 370 NH2 ARG A 24 32.052 8.272 10.437 1.00 0.00 N ATOM 0 H ARG A 24 31.655 6.173 6.915 1.00 0.00 H new ATOM 0 HA ARG A 24 32.802 8.097 6.089 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.947 6.664 7.983 1.00 0.00 H new ATOM 0 HB3 ARG A 24 35.105 6.221 6.744 1.00 0.00 H new ATOM 0 HG2 ARG A 24 35.888 8.221 8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 24 35.613 8.619 6.316 1.00 0.00 H new ATOM 0 HD2 ARG A 24 34.619 10.179 8.253 1.00 0.00 H new ATOM 0 HD3 ARG A 24 33.708 9.913 6.780 1.00 0.00 H new ATOM 0 HE ARG A 24 32.242 8.327 7.973 1.00 0.00 H new ATOM 0 HH11 ARG A 24 34.720 9.912 9.881 1.00 0.00 H new ATOM 0 HH12 ARG A 24 33.962 9.497 11.422 1.00 0.00 H new ATOM 0 HH21 ARG A 24 31.303 7.787 9.942 1.00 0.00 H new ATOM 0 HH22 ARG A 24 32.050 8.308 11.456 1.00 0.00 H new ATOM 384 N SER A 25 35.054 6.481 4.420 1.00 0.00 N ATOM 385 CA SER A 25 35.692 6.377 3.082 1.00 0.00 C ATOM 386 C SER A 25 35.818 4.900 2.706 1.00 0.00 C ATOM 387 O SER A 25 36.619 4.527 1.869 1.00 0.00 O ATOM 388 CB SER A 25 37.080 7.019 3.145 1.00 0.00 C ATOM 389 OG SER A 25 37.654 6.774 4.427 1.00 0.00 O ATOM 0 H SER A 25 35.574 6.041 5.179 1.00 0.00 H new ATOM 0 HA SER A 25 35.089 6.890 2.333 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.719 6.609 2.363 1.00 0.00 H new ATOM 0 HB3 SER A 25 37.006 8.092 2.966 1.00 0.00 H new ATOM 0 HG SER A 25 38.544 7.182 4.470 1.00 0.00 H new ATOM 395 N LYS A 26 35.069 4.044 3.353 1.00 0.00 N ATOM 396 CA LYS A 26 35.201 2.589 3.072 1.00 0.00 C ATOM 397 C LYS A 26 34.850 2.311 1.619 1.00 0.00 C ATOM 398 O LYS A 26 35.339 1.375 1.017 1.00 0.00 O ATOM 399 CB LYS A 26 34.291 1.774 3.996 1.00 0.00 C ATOM 400 CG LYS A 26 32.813 1.945 3.629 1.00 0.00 C ATOM 401 CD LYS A 26 32.407 0.954 2.526 1.00 0.00 C ATOM 402 CE LYS A 26 30.890 0.720 2.573 1.00 0.00 C ATOM 403 NZ LYS A 26 30.524 0.009 3.830 1.00 0.00 N ATOM 0 H LYS A 26 34.376 4.291 4.060 1.00 0.00 H new ATOM 0 HA LYS A 26 36.233 2.292 3.257 1.00 0.00 H new ATOM 0 HB2 LYS A 26 34.561 0.720 3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 26 34.448 2.085 5.029 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.194 1.787 4.512 1.00 0.00 H new ATOM 0 HG3 LYS A 26 32.633 2.966 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.694 1.344 1.550 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.935 0.010 2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 26 30.365 1.673 2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.577 0.134 1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.534 0.217 4.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.639 -1.016 3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.143 0.329 4.602 1.00 0.00 H new ATOM 417 N ASP A 27 33.996 3.115 1.056 1.00 0.00 N ATOM 418 CA ASP A 27 33.596 2.910 -0.362 1.00 0.00 C ATOM 419 C ASP A 27 34.843 3.002 -1.240 1.00 0.00 C ATOM 420 O ASP A 27 35.045 2.214 -2.141 1.00 0.00 O ATOM 421 CB ASP A 27 32.602 3.997 -0.752 1.00 0.00 C ATOM 422 CG ASP A 27 32.761 4.336 -2.231 1.00 0.00 C ATOM 423 OD1 ASP A 27 32.304 3.559 -3.047 1.00 0.00 O ATOM 424 OD2 ASP A 27 33.347 5.359 -2.525 1.00 0.00 O ATOM 0 H ASP A 27 33.555 3.910 1.519 1.00 0.00 H new ATOM 0 HA ASP A 27 33.132 1.933 -0.494 1.00 0.00 H new ATOM 0 HB2 ASP A 27 31.584 3.660 -0.554 1.00 0.00 H new ATOM 0 HB3 ASP A 27 32.767 4.888 -0.146 1.00 0.00 H new ATOM 429 N LEU A 28 35.724 3.899 -0.907 1.00 0.00 N ATOM 430 CA LEU A 28 37.020 3.985 -1.625 1.00 0.00 C ATOM 431 C LEU A 28 37.955 2.955 -1.008 1.00 0.00 C ATOM 432 O LEU A 28 38.736 2.323 -1.685 1.00 0.00 O ATOM 433 CB LEU A 28 37.594 5.393 -1.446 1.00 0.00 C ATOM 434 CG LEU A 28 39.011 5.467 -2.032 1.00 0.00 C ATOM 435 CD1 LEU A 28 39.216 6.822 -2.714 1.00 0.00 C ATOM 436 CD2 LEU A 28 40.038 5.307 -0.906 1.00 0.00 C ATOM 0 H LEU A 28 35.599 4.583 -0.160 1.00 0.00 H new ATOM 0 HA LEU A 28 36.897 3.789 -2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 28 36.950 6.121 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 28 37.616 5.653 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 28 39.141 4.669 -2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.223 6.872 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.487 6.940 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.085 7.620 -1.984 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.044 5.359 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.905 6.105 -0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 28 39.896 4.342 -0.419 1.00 0.00 H new ATOM 448 N ARG A 29 37.848 2.760 0.276 1.00 0.00 N ATOM 449 CA ARG A 29 38.692 1.747 0.959 1.00 0.00 C ATOM 450 C ARG A 29 38.664 0.441 0.172 1.00 0.00 C ATOM 451 O ARG A 29 39.672 -0.025 -0.294 1.00 0.00 O ATOM 452 CB ARG A 29 38.145 1.494 2.360 1.00 0.00 C ATOM 453 CG ARG A 29 39.092 0.575 3.130 1.00 0.00 C ATOM 454 CD ARG A 29 38.282 -0.289 4.099 1.00 0.00 C ATOM 455 NE ARG A 29 38.965 -1.609 4.283 1.00 0.00 N ATOM 456 CZ ARG A 29 39.777 -1.817 5.289 1.00 0.00 C ATOM 457 NH1 ARG A 29 40.015 -0.869 6.155 1.00 0.00 N ATOM 458 NH2 ARG A 29 40.344 -2.985 5.423 1.00 0.00 N ATOM 0 H ARG A 29 37.205 3.265 0.886 1.00 0.00 H new ATOM 0 HA ARG A 29 39.716 2.115 1.021 1.00 0.00 H new ATOM 0 HB2 ARG A 29 38.030 2.439 2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 29 37.156 1.041 2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 29 39.646 -0.058 2.437 1.00 0.00 H new ATOM 0 HG3 ARG A 29 39.825 1.166 3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 29 38.183 0.218 5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 29 37.274 -0.440 3.713 1.00 0.00 H new ATOM 0 HE ARG A 29 38.795 -2.359 3.613 1.00 0.00 H new ATOM 0 HH11 ARG A 29 39.567 0.041 6.051 1.00 0.00 H new ATOM 0 HH12 ARG A 29 40.649 -1.039 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 29 40.153 -3.725 4.748 1.00 0.00 H new ATOM 0 HH22 ARG A 29 40.978 -3.158 6.203 1.00 0.00 H new ATOM 472 N HIS A 30 37.532 -0.186 0.054 1.00 0.00 N ATOM 473 CA HIS A 30 37.507 -1.489 -0.666 1.00 0.00 C ATOM 474 C HIS A 30 37.939 -1.262 -2.116 1.00 0.00 C ATOM 475 O HIS A 30 38.738 -2.001 -2.653 1.00 0.00 O ATOM 476 CB HIS A 30 36.108 -2.108 -0.596 1.00 0.00 C ATOM 477 CG HIS A 30 35.156 -1.349 -1.472 1.00 0.00 C ATOM 478 ND1 HIS A 30 35.128 -1.508 -2.851 1.00 0.00 N ATOM 479 CD2 HIS A 30 34.202 -0.409 -1.179 1.00 0.00 C ATOM 480 CE1 HIS A 30 34.186 -0.678 -3.334 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.595 0.016 -2.358 1.00 0.00 N ATOM 0 H HIS A 30 36.636 0.138 0.417 1.00 0.00 H new ATOM 0 HA HIS A 30 38.199 -2.187 -0.195 1.00 0.00 H new ATOM 0 HB2 HIS A 30 36.149 -3.151 -0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 30 35.751 -2.099 0.434 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.959 -0.054 -0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.938 -0.584 -4.381 1.00 0.00 H new ATOM 0 HE2 HIS A 30 32.855 0.711 -2.456 1.00 0.00 H new ATOM 490 N ALA A 31 37.544 -0.165 -2.701 1.00 0.00 N ATOM 491 CA ALA A 31 38.071 0.184 -4.052 1.00 0.00 C ATOM 492 C ALA A 31 39.563 0.501 -3.926 1.00 0.00 C ATOM 493 O ALA A 31 40.250 0.755 -4.894 1.00 0.00 O ATOM 494 CB ALA A 31 37.327 1.406 -4.597 1.00 0.00 C ATOM 0 H ALA A 31 36.882 0.503 -2.305 1.00 0.00 H new ATOM 0 HA ALA A 31 37.924 -0.651 -4.737 1.00 0.00 H new ATOM 0 HB1 ALA A 31 37.715 1.658 -5.584 1.00 0.00 H new ATOM 0 HB2 ALA A 31 36.263 1.181 -4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 31 37.473 2.251 -3.924 1.00 0.00 H new ATOM 500 N PHE A 32 40.067 0.487 -2.733 1.00 0.00 N ATOM 501 CA PHE A 32 41.503 0.781 -2.519 1.00 0.00 C ATOM 502 C PHE A 32 42.167 -0.475 -1.957 1.00 0.00 C ATOM 503 O PHE A 32 42.834 -1.200 -2.666 1.00 0.00 O ATOM 504 CB PHE A 32 41.615 1.943 -1.526 1.00 0.00 C ATOM 505 CG PHE A 32 43.063 2.302 -1.291 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.690 3.257 -2.099 1.00 0.00 C ATOM 507 CD2 PHE A 32 43.774 1.687 -0.255 1.00 0.00 C ATOM 508 CE1 PHE A 32 45.029 3.596 -1.869 1.00 0.00 C ATOM 509 CE2 PHE A 32 45.110 2.027 -0.024 1.00 0.00 C ATOM 510 CZ PHE A 32 45.738 2.980 -0.831 1.00 0.00 C ATOM 0 H PHE A 32 39.539 0.282 -1.885 1.00 0.00 H new ATOM 0 HA PHE A 32 41.996 1.061 -3.450 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.077 2.810 -1.910 1.00 0.00 H new ATOM 0 HB3 PHE A 32 41.145 1.669 -0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.142 3.732 -2.899 1.00 0.00 H new ATOM 0 HD2 PHE A 32 43.290 0.949 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.515 4.332 -2.492 1.00 0.00 H new ATOM 0 HE2 PHE A 32 45.657 1.553 0.778 1.00 0.00 H new ATOM 0 HZ PHE A 32 46.771 3.241 -0.654 1.00 0.00 H new ATOM 520 N ARG A 33 41.898 -0.783 -0.718 1.00 0.00 N ATOM 521 CA ARG A 33 42.410 -2.042 -0.100 1.00 0.00 C ATOM 522 C ARG A 33 42.082 -3.254 -0.971 1.00 0.00 C ATOM 523 O ARG A 33 42.393 -4.375 -0.618 1.00 0.00 O ATOM 524 CB ARG A 33 41.742 -2.217 1.265 1.00 0.00 C ATOM 525 CG ARG A 33 42.540 -1.447 2.315 1.00 0.00 C ATOM 526 CD ARG A 33 43.123 -2.418 3.347 1.00 0.00 C ATOM 527 NE ARG A 33 43.516 -3.694 2.680 1.00 0.00 N ATOM 528 CZ ARG A 33 43.552 -4.807 3.366 1.00 0.00 C ATOM 529 NH1 ARG A 33 43.313 -4.792 4.651 1.00 0.00 N ATOM 530 NH2 ARG A 33 43.843 -5.926 2.766 1.00 0.00 N ATOM 0 H ARG A 33 41.334 -0.205 -0.095 1.00 0.00 H new ATOM 0 HA ARG A 33 43.493 -1.972 -0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 33 40.716 -1.852 1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 33 41.696 -3.274 1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 33 43.343 -0.888 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 33 41.897 -0.719 2.811 1.00 0.00 H new ATOM 0 HD2 ARG A 33 43.990 -1.969 3.832 1.00 0.00 H new ATOM 0 HD3 ARG A 33 42.388 -2.617 4.127 1.00 0.00 H new ATOM 0 HE ARG A 33 43.757 -3.698 1.689 1.00 0.00 H new ATOM 0 HH11 ARG A 33 43.098 -3.912 5.120 1.00 0.00 H new ATOM 0 HH12 ARG A 33 43.341 -5.660 5.185 1.00 0.00 H new ATOM 0 HH21 ARG A 33 44.042 -5.932 1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 33 43.872 -6.797 3.297 1.00 0.00 H new ATOM 544 N SER A 34 41.384 -3.059 -2.049 1.00 0.00 N ATOM 545 CA SER A 34 40.962 -4.220 -2.867 1.00 0.00 C ATOM 546 C SER A 34 41.040 -3.877 -4.362 1.00 0.00 C ATOM 547 O SER A 34 40.953 -4.751 -5.205 1.00 0.00 O ATOM 548 CB SER A 34 39.532 -4.575 -2.476 1.00 0.00 C ATOM 549 OG SER A 34 39.410 -5.988 -2.353 1.00 0.00 O ATOM 0 H SER A 34 41.088 -2.147 -2.398 1.00 0.00 H new ATOM 0 HA SER A 34 41.622 -5.068 -2.686 1.00 0.00 H new ATOM 0 HB2 SER A 34 39.271 -4.093 -1.534 1.00 0.00 H new ATOM 0 HB3 SER A 34 38.835 -4.203 -3.227 1.00 0.00 H new ATOM 0 HG SER A 34 38.491 -6.216 -2.100 1.00 0.00 H new ATOM 555 N MET A 35 41.253 -2.630 -4.705 1.00 0.00 N ATOM 556 CA MET A 35 41.390 -2.265 -6.147 1.00 0.00 C ATOM 557 C MET A 35 42.558 -1.296 -6.311 1.00 0.00 C ATOM 558 O MET A 35 43.549 -1.609 -6.941 1.00 0.00 O ATOM 559 CB MET A 35 40.101 -1.604 -6.643 1.00 0.00 C ATOM 560 CG MET A 35 39.018 -2.665 -6.845 1.00 0.00 C ATOM 561 SD MET A 35 38.769 -2.951 -8.617 1.00 0.00 S ATOM 562 CE MET A 35 40.414 -3.612 -8.994 1.00 0.00 C ATOM 0 H MET A 35 41.337 -1.852 -4.050 1.00 0.00 H new ATOM 0 HA MET A 35 41.575 -3.166 -6.732 1.00 0.00 H new ATOM 0 HB2 MET A 35 39.763 -0.859 -5.922 1.00 0.00 H new ATOM 0 HB3 MET A 35 40.288 -1.079 -7.580 1.00 0.00 H new ATOM 0 HG2 MET A 35 39.309 -3.594 -6.354 1.00 0.00 H new ATOM 0 HG3 MET A 35 38.085 -2.339 -6.384 1.00 0.00 H new ATOM 0 HE1 MET A 35 40.410 -4.052 -9.991 1.00 0.00 H new ATOM 0 HE2 MET A 35 41.147 -2.806 -8.956 1.00 0.00 H new ATOM 0 HE3 MET A 35 40.676 -4.376 -8.262 1.00 0.00 H new ATOM 572 N PHE A 36 42.475 -0.139 -5.714 1.00 0.00 N ATOM 573 CA PHE A 36 43.614 0.816 -5.805 1.00 0.00 C ATOM 574 C PHE A 36 44.803 0.210 -5.067 1.00 0.00 C ATOM 575 O PHE A 36 44.720 -0.071 -3.889 1.00 0.00 O ATOM 576 CB PHE A 36 43.245 2.146 -5.145 1.00 0.00 C ATOM 577 CG PHE A 36 43.983 3.268 -5.832 1.00 0.00 C ATOM 578 CD1 PHE A 36 45.312 3.541 -5.488 1.00 0.00 C ATOM 579 CD2 PHE A 36 43.343 4.036 -6.811 1.00 0.00 C ATOM 580 CE1 PHE A 36 46.001 4.580 -6.122 1.00 0.00 C ATOM 581 CE2 PHE A 36 44.031 5.076 -7.445 1.00 0.00 C ATOM 582 CZ PHE A 36 45.360 5.348 -7.101 1.00 0.00 C ATOM 0 H PHE A 36 41.674 0.184 -5.171 1.00 0.00 H new ATOM 0 HA PHE A 36 43.857 0.998 -6.852 1.00 0.00 H new ATOM 0 HB2 PHE A 36 42.169 2.310 -5.209 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.501 2.122 -4.086 1.00 0.00 H new ATOM 0 HD1 PHE A 36 45.806 2.949 -4.732 1.00 0.00 H new ATOM 0 HD2 PHE A 36 42.318 3.826 -7.077 1.00 0.00 H new ATOM 0 HE1 PHE A 36 47.027 4.790 -5.856 1.00 0.00 H new ATOM 0 HE2 PHE A 36 43.536 5.669 -8.200 1.00 0.00 H new ATOM 0 HZ PHE A 36 45.891 6.151 -7.591 1.00 0.00 H new ATOM 592 N PRO A 37 45.893 -0.022 -5.750 1.00 0.00 N ATOM 593 CA PRO A 37 47.103 -0.650 -5.145 1.00 0.00 C ATOM 594 C PRO A 37 47.933 0.380 -4.400 1.00 0.00 C ATOM 595 O PRO A 37 48.658 0.063 -3.472 1.00 0.00 O ATOM 596 CB PRO A 37 47.873 -1.135 -6.362 1.00 0.00 C ATOM 597 CG PRO A 37 47.593 -0.084 -7.371 1.00 0.00 C ATOM 598 CD PRO A 37 46.120 0.289 -7.177 1.00 0.00 C ATOM 0 HA PRO A 37 46.860 -1.433 -4.427 1.00 0.00 H new ATOM 0 HB2 PRO A 37 48.940 -1.224 -6.156 1.00 0.00 H new ATOM 0 HB3 PRO A 37 47.530 -2.115 -6.693 1.00 0.00 H new ATOM 0 HG2 PRO A 37 48.239 0.782 -7.225 1.00 0.00 H new ATOM 0 HG3 PRO A 37 47.775 -0.451 -8.381 1.00 0.00 H new ATOM 0 HD2 PRO A 37 45.936 1.341 -7.397 1.00 0.00 H new ATOM 0 HD3 PRO A 37 45.466 -0.292 -7.827 1.00 0.00 H new ATOM 606 N SER A 38 47.890 1.603 -4.861 1.00 0.00 N ATOM 607 CA SER A 38 48.733 2.654 -4.251 1.00 0.00 C ATOM 608 C SER A 38 50.189 2.334 -4.581 1.00 0.00 C ATOM 609 O SER A 38 51.076 2.425 -3.753 1.00 0.00 O ATOM 610 CB SER A 38 48.482 2.640 -2.751 1.00 0.00 C ATOM 611 OG SER A 38 48.187 3.960 -2.300 1.00 0.00 O ATOM 0 H SER A 38 47.303 1.913 -5.636 1.00 0.00 H new ATOM 0 HA SER A 38 48.499 3.648 -4.633 1.00 0.00 H new ATOM 0 HB2 SER A 38 47.653 1.972 -2.518 1.00 0.00 H new ATOM 0 HB3 SER A 38 49.358 2.255 -2.230 1.00 0.00 H new ATOM 0 HG SER A 38 47.237 4.022 -2.069 1.00 0.00 H new ATOM 617 N ALA A 39 50.428 1.980 -5.811 1.00 0.00 N ATOM 618 CA ALA A 39 51.807 1.667 -6.262 1.00 0.00 C ATOM 619 C ALA A 39 51.956 2.100 -7.721 1.00 0.00 C ATOM 620 O ALA A 39 52.848 1.655 -8.418 1.00 0.00 O ATOM 621 CB ALA A 39 52.062 0.160 -6.144 1.00 0.00 C ATOM 0 H ALA A 39 49.713 1.893 -6.533 1.00 0.00 H new ATOM 0 HA ALA A 39 52.528 2.197 -5.640 1.00 0.00 H new ATOM 0 HB1 ALA A 39 53.076 -0.065 -6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 39 51.944 -0.149 -5.105 1.00 0.00 H new ATOM 0 HB3 ALA A 39 51.348 -0.380 -6.766 1.00 0.00 H new ATOM 627 N GLU A 40 51.077 2.951 -8.190 1.00 0.00 N ATOM 628 CA GLU A 40 51.151 3.407 -9.612 1.00 0.00 C ATOM 629 C GLU A 40 52.409 4.259 -9.808 1.00 0.00 C ATOM 630 O GLU A 40 53.086 4.520 -8.833 1.00 0.00 O ATOM 631 CB GLU A 40 49.906 4.239 -9.974 1.00 0.00 C ATOM 632 CG GLU A 40 49.162 4.688 -8.706 1.00 0.00 C ATOM 633 CD GLU A 40 48.305 3.539 -8.178 1.00 0.00 C ATOM 634 OE1 GLU A 40 47.365 3.166 -8.852 1.00 0.00 O ATOM 635 OE2 GLU A 40 48.614 3.039 -7.117 1.00 0.00 O ATOM 636 OXT GLU A 40 52.677 4.636 -10.930 1.00 0.00 O ATOM 0 H GLU A 40 50.310 3.350 -7.648 1.00 0.00 H new ATOM 0 HA GLU A 40 51.191 2.533 -10.262 1.00 0.00 H new ATOM 0 HB2 GLU A 40 50.203 5.112 -10.555 1.00 0.00 H new ATOM 0 HB3 GLU A 40 49.239 3.649 -10.603 1.00 0.00 H new ATOM 0 HG2 GLU A 40 49.877 5.001 -7.945 1.00 0.00 H new ATOM 0 HG3 GLU A 40 48.534 5.551 -8.927 1.00 0.00 H new TER 643 GLU A 40