USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=14 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= -1.36 X(o=-22,f=-22) USER MOD Set 1.2: A 17 ASN : amide:sc= -17.2! C(o=-22!,f=-31!) USER MOD Set 1.3: A 26 LYS NZ :NH3+ 178:sc= -3.46! (180deg=-2.63!) USER MOD Single : A 1 THR N :NH3+ -117:sc= 0.607 (180deg=0.0277) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.198 USER MOD Single : A 7 SER OG : rot 100:sc= 1.05 USER MOD Single : A 8 MET CE :methyl -158:sc= -0.188 (180deg=-1.46!) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.252 USER MOD Single : A 25 SER OG : rot 57:sc= -0.416! USER MOD Single : A 30 HIS : no HE2:sc= -5.11! C(o=-5.1!,f=-6.4!) USER MOD Single : A 34 SER OG : rot 8:sc= 1.08 USER MOD Single : A 35 MET CE :methyl 147:sc= -1.56 (180deg=-4.04!) USER MOD Single : A 38 SER OG : rot 58:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 20.074 10.076 -6.258 1.00 0.00 N ATOM 2 CA THR A 1 19.703 8.640 -6.343 1.00 0.00 C ATOM 3 C THR A 1 19.783 8.011 -4.947 1.00 0.00 C ATOM 4 O THR A 1 20.502 7.053 -4.719 1.00 0.00 O ATOM 5 CB THR A 1 20.672 7.943 -7.308 1.00 0.00 C ATOM 6 OG1 THR A 1 21.362 8.934 -8.064 1.00 0.00 O ATOM 7 CG2 THR A 1 19.895 7.027 -8.259 1.00 0.00 C ATOM 0 H1 THR A 1 19.260 10.662 -6.535 1.00 0.00 H new ATOM 0 H2 THR A 1 20.350 10.306 -5.282 1.00 0.00 H new ATOM 0 H3 THR A 1 20.872 10.267 -6.897 1.00 0.00 H new ATOM 0 HA THR A 1 18.684 8.528 -6.713 1.00 0.00 H new ATOM 0 HB THR A 1 21.383 7.343 -6.740 1.00 0.00 H new ATOM 0 HG1 THR A 1 21.985 8.499 -8.683 1.00 0.00 H new ATOM 0 HG21 THR A 1 20.590 6.536 -8.940 1.00 0.00 H new ATOM 0 HG22 THR A 1 19.360 6.273 -7.682 1.00 0.00 H new ATOM 0 HG23 THR A 1 19.182 7.619 -8.832 1.00 0.00 H new ATOM 17 N VAL A 2 19.027 8.524 -4.012 1.00 0.00 N ATOM 18 CA VAL A 2 19.038 7.947 -2.642 1.00 0.00 C ATOM 19 C VAL A 2 18.811 6.438 -2.731 1.00 0.00 C ATOM 20 O VAL A 2 19.318 5.679 -1.931 1.00 0.00 O ATOM 21 CB VAL A 2 17.931 8.595 -1.799 1.00 0.00 C ATOM 22 CG1 VAL A 2 18.404 9.963 -1.300 1.00 0.00 C ATOM 23 CG2 VAL A 2 16.666 8.783 -2.644 1.00 0.00 C ATOM 0 H VAL A 2 18.402 9.320 -4.142 1.00 0.00 H new ATOM 0 HA VAL A 2 20.001 8.141 -2.169 1.00 0.00 H new ATOM 0 HB VAL A 2 17.707 7.946 -0.952 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.618 10.424 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.299 9.838 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 2 18.632 10.602 -2.153 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.887 9.243 -2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 2 16.889 9.426 -3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 2 16.321 7.813 -3.003 1.00 0.00 H new ATOM 33 N PHE A 3 18.084 5.992 -3.721 1.00 0.00 N ATOM 34 CA PHE A 3 17.867 4.528 -3.882 1.00 0.00 C ATOM 35 C PHE A 3 19.217 3.846 -4.083 1.00 0.00 C ATOM 36 O PHE A 3 19.478 2.789 -3.538 1.00 0.00 O ATOM 37 CB PHE A 3 16.974 4.267 -5.097 1.00 0.00 C ATOM 38 CG PHE A 3 16.070 3.099 -4.800 1.00 0.00 C ATOM 39 CD1 PHE A 3 15.082 3.219 -3.819 1.00 0.00 C ATOM 40 CD2 PHE A 3 16.219 1.900 -5.500 1.00 0.00 C ATOM 41 CE1 PHE A 3 14.244 2.134 -3.531 1.00 0.00 C ATOM 42 CE2 PHE A 3 15.383 0.814 -5.216 1.00 0.00 C ATOM 43 CZ PHE A 3 14.392 0.932 -4.234 1.00 0.00 C ATOM 0 H PHE A 3 17.633 6.578 -4.423 1.00 0.00 H new ATOM 0 HA PHE A 3 17.380 4.130 -2.992 1.00 0.00 H new ATOM 0 HB2 PHE A 3 16.382 5.153 -5.326 1.00 0.00 H new ATOM 0 HB3 PHE A 3 17.585 4.056 -5.975 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.964 4.149 -3.282 1.00 0.00 H new ATOM 0 HD2 PHE A 3 16.980 1.811 -6.261 1.00 0.00 H new ATOM 0 HE1 PHE A 3 13.485 2.224 -2.768 1.00 0.00 H new ATOM 0 HE2 PHE A 3 15.502 -0.115 -5.754 1.00 0.00 H new ATOM 0 HZ PHE A 3 13.742 0.097 -4.019 1.00 0.00 H new ATOM 53 N ALA A 4 20.103 4.474 -4.806 1.00 0.00 N ATOM 54 CA ALA A 4 21.466 3.900 -4.977 1.00 0.00 C ATOM 55 C ALA A 4 22.131 3.859 -3.610 1.00 0.00 C ATOM 56 O ALA A 4 22.754 2.886 -3.240 1.00 0.00 O ATOM 57 CB ALA A 4 22.290 4.779 -5.921 1.00 0.00 C ATOM 0 H ALA A 4 19.941 5.360 -5.285 1.00 0.00 H new ATOM 0 HA ALA A 4 21.401 2.899 -5.403 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.286 4.351 -6.040 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.798 4.830 -6.892 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.374 5.782 -5.504 1.00 0.00 H new ATOM 63 N PHE A 5 21.925 4.883 -2.827 1.00 0.00 N ATOM 64 CA PHE A 5 22.459 4.888 -1.435 1.00 0.00 C ATOM 65 C PHE A 5 21.810 3.750 -0.654 1.00 0.00 C ATOM 66 O PHE A 5 22.473 2.837 -0.216 1.00 0.00 O ATOM 67 CB PHE A 5 22.130 6.225 -0.759 1.00 0.00 C ATOM 68 CG PHE A 5 23.355 6.755 -0.047 1.00 0.00 C ATOM 69 CD1 PHE A 5 24.428 7.266 -0.787 1.00 0.00 C ATOM 70 CD2 PHE A 5 23.412 6.741 1.353 1.00 0.00 C ATOM 71 CE1 PHE A 5 25.558 7.763 -0.128 1.00 0.00 C ATOM 72 CE2 PHE A 5 24.543 7.238 2.011 1.00 0.00 C ATOM 73 CZ PHE A 5 25.615 7.750 1.271 1.00 0.00 C ATOM 0 H PHE A 5 21.407 5.721 -3.093 1.00 0.00 H new ATOM 0 HA PHE A 5 23.541 4.756 -1.456 1.00 0.00 H new ATOM 0 HB2 PHE A 5 21.791 6.945 -1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 5 21.314 6.093 -0.048 1.00 0.00 H new ATOM 0 HD1 PHE A 5 24.384 7.277 -1.866 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.584 6.347 1.924 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.386 8.157 -0.699 1.00 0.00 H new ATOM 0 HE2 PHE A 5 24.588 7.226 3.090 1.00 0.00 H new ATOM 0 HZ PHE A 5 26.487 8.135 1.779 1.00 0.00 H new ATOM 83 N ALA A 6 20.513 3.789 -0.493 1.00 0.00 N ATOM 84 CA ALA A 6 19.811 2.698 0.246 1.00 0.00 C ATOM 85 C ALA A 6 20.266 1.338 -0.289 1.00 0.00 C ATOM 86 O ALA A 6 20.454 0.400 0.459 1.00 0.00 O ATOM 87 CB ALA A 6 18.299 2.837 0.052 1.00 0.00 C ATOM 0 H ALA A 6 19.908 4.532 -0.843 1.00 0.00 H new ATOM 0 HA ALA A 6 20.052 2.771 1.307 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.788 2.040 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.970 3.803 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 6 18.060 2.767 -1.009 1.00 0.00 H new ATOM 93 N SER A 7 20.440 1.225 -1.576 1.00 0.00 N ATOM 94 CA SER A 7 20.876 -0.072 -2.160 1.00 0.00 C ATOM 95 C SER A 7 22.317 -0.360 -1.741 1.00 0.00 C ATOM 96 O SER A 7 22.597 -1.336 -1.074 1.00 0.00 O ATOM 97 CB SER A 7 20.796 0.016 -3.680 1.00 0.00 C ATOM 98 OG SER A 7 19.482 0.428 -4.062 1.00 0.00 O ATOM 0 H SER A 7 20.298 1.978 -2.250 1.00 0.00 H new ATOM 0 HA SER A 7 20.230 -0.874 -1.803 1.00 0.00 H new ATOM 0 HB2 SER A 7 21.535 0.725 -4.054 1.00 0.00 H new ATOM 0 HB3 SER A 7 21.030 -0.952 -4.124 1.00 0.00 H new ATOM 0 HG SER A 7 19.487 1.386 -4.269 1.00 0.00 H new ATOM 104 N MET A 8 23.229 0.496 -2.111 1.00 0.00 N ATOM 105 CA MET A 8 24.651 0.291 -1.718 1.00 0.00 C ATOM 106 C MET A 8 24.710 0.042 -0.220 1.00 0.00 C ATOM 107 O MET A 8 25.423 -0.815 0.257 1.00 0.00 O ATOM 108 CB MET A 8 25.455 1.548 -2.046 1.00 0.00 C ATOM 109 CG MET A 8 26.063 1.419 -3.443 1.00 0.00 C ATOM 110 SD MET A 8 27.249 2.763 -3.714 1.00 0.00 S ATOM 111 CE MET A 8 26.118 4.148 -3.418 1.00 0.00 C ATOM 0 H MET A 8 23.050 1.330 -2.670 1.00 0.00 H new ATOM 0 HA MET A 8 25.067 -0.559 -2.259 1.00 0.00 H new ATOM 0 HB2 MET A 8 24.811 2.426 -1.998 1.00 0.00 H new ATOM 0 HB3 MET A 8 26.244 1.690 -1.307 1.00 0.00 H new ATOM 0 HG2 MET A 8 26.560 0.455 -3.547 1.00 0.00 H new ATOM 0 HG3 MET A 8 25.277 1.455 -4.198 1.00 0.00 H new ATOM 0 HE1 MET A 8 26.509 5.046 -3.897 1.00 0.00 H new ATOM 0 HE2 MET A 8 25.138 3.912 -3.833 1.00 0.00 H new ATOM 0 HE3 MET A 8 26.026 4.320 -2.346 1.00 0.00 H new ATOM 121 N LEU A 9 23.951 0.786 0.519 1.00 0.00 N ATOM 122 CA LEU A 9 23.927 0.609 1.987 1.00 0.00 C ATOM 123 C LEU A 9 23.390 -0.784 2.310 1.00 0.00 C ATOM 124 O LEU A 9 24.079 -1.609 2.877 1.00 0.00 O ATOM 125 CB LEU A 9 23.020 1.679 2.601 1.00 0.00 C ATOM 126 CG LEU A 9 23.872 2.793 3.229 1.00 0.00 C ATOM 127 CD1 LEU A 9 24.672 2.238 4.407 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.837 3.363 2.184 1.00 0.00 C ATOM 0 H LEU A 9 23.338 1.519 0.164 1.00 0.00 H new ATOM 0 HA LEU A 9 24.931 0.710 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 9 22.367 2.097 1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 9 22.377 1.231 3.358 1.00 0.00 H new ATOM 0 HG LEU A 9 23.211 3.584 3.582 1.00 0.00 H new ATOM 0 HD11 LEU A 9 25.273 3.034 4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.988 1.844 5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.327 1.440 4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.438 4.152 2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.492 2.570 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.269 3.773 1.349 1.00 0.00 H new ATOM 140 N CYS A 10 22.180 -1.068 1.922 1.00 0.00 N ATOM 141 CA CYS A 10 21.615 -2.423 2.176 1.00 0.00 C ATOM 142 C CYS A 10 22.616 -3.483 1.720 1.00 0.00 C ATOM 143 O CYS A 10 22.719 -4.543 2.302 1.00 0.00 O ATOM 144 CB CYS A 10 20.312 -2.589 1.391 1.00 0.00 C ATOM 145 SG CYS A 10 18.934 -1.964 2.383 1.00 0.00 S ATOM 0 H CYS A 10 21.556 -0.421 1.440 1.00 0.00 H new ATOM 0 HA CYS A 10 21.416 -2.539 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 10 20.371 -2.047 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.152 -3.639 1.146 1.00 0.00 H new ATOM 0 HG CYS A 10 17.825 -2.101 1.719 1.00 0.00 H new ATOM 151 N LEU A 11 23.336 -3.212 0.672 1.00 0.00 N ATOM 152 CA LEU A 11 24.312 -4.209 0.157 1.00 0.00 C ATOM 153 C LEU A 11 25.686 -3.965 0.792 1.00 0.00 C ATOM 154 O LEU A 11 26.087 -4.654 1.712 1.00 0.00 O ATOM 155 CB LEU A 11 24.419 -4.072 -1.368 1.00 0.00 C ATOM 156 CG LEU A 11 23.463 -5.060 -2.050 1.00 0.00 C ATOM 157 CD1 LEU A 11 22.014 -4.615 -1.837 1.00 0.00 C ATOM 158 CD2 LEU A 11 23.761 -5.102 -3.551 1.00 0.00 C ATOM 0 H LEU A 11 23.291 -2.339 0.147 1.00 0.00 H new ATOM 0 HA LEU A 11 23.974 -5.213 0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.177 -3.052 -1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.443 -4.264 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 11 23.604 -6.050 -1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.341 -5.321 -2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.796 -4.583 -0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.871 -3.623 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.083 -5.803 -4.037 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.622 -4.108 -3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 11 24.790 -5.424 -3.709 1.00 0.00 H new ATOM 170 N LEU A 12 26.427 -3.026 0.268 1.00 0.00 N ATOM 171 CA LEU A 12 27.806 -2.766 0.777 1.00 0.00 C ATOM 172 C LEU A 12 27.794 -2.621 2.300 1.00 0.00 C ATOM 173 O LEU A 12 28.766 -2.940 2.961 1.00 0.00 O ATOM 174 CB LEU A 12 28.356 -1.477 0.151 1.00 0.00 C ATOM 175 CG LEU A 12 29.446 -1.824 -0.870 1.00 0.00 C ATOM 176 CD1 LEU A 12 29.697 -0.622 -1.787 1.00 0.00 C ATOM 177 CD2 LEU A 12 30.743 -2.187 -0.140 1.00 0.00 C ATOM 0 H LEU A 12 26.133 -2.421 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 12 28.441 -3.609 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.551 -0.925 -0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.764 -0.829 0.927 1.00 0.00 H new ATOM 0 HG LEU A 12 29.117 -2.674 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 12 30.472 -0.872 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 12 28.777 -0.368 -2.314 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.020 0.230 -1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 12 31.515 -2.433 -0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.070 -1.340 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.568 -3.047 0.507 1.00 0.00 H new ATOM 189 N ASN A 13 26.734 -2.117 2.866 1.00 0.00 N ATOM 190 CA ASN A 13 26.716 -1.938 4.347 1.00 0.00 C ATOM 191 C ASN A 13 26.335 -3.256 5.000 1.00 0.00 C ATOM 192 O ASN A 13 27.065 -3.793 5.805 1.00 0.00 O ATOM 193 CB ASN A 13 25.692 -0.870 4.755 1.00 0.00 C ATOM 194 CG ASN A 13 26.161 -0.159 6.028 1.00 0.00 C ATOM 195 OD1 ASN A 13 25.417 -0.037 6.982 1.00 0.00 O ATOM 196 ND2 ASN A 13 27.367 0.319 6.081 1.00 0.00 N ATOM 0 H ASN A 13 25.889 -1.824 2.376 1.00 0.00 H new ATOM 0 HA ASN A 13 27.706 -1.619 4.672 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.567 -0.147 3.949 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.719 -1.332 4.923 1.00 0.00 H new ATOM 0 HD21 ASN A 13 27.690 0.796 6.923 1.00 0.00 H new ATOM 0 HD22 ASN A 13 27.992 0.217 5.281 1.00 0.00 H new ATOM 203 N SER A 14 25.156 -3.730 4.724 1.00 0.00 N ATOM 204 CA SER A 14 24.668 -4.954 5.410 1.00 0.00 C ATOM 205 C SER A 14 25.617 -6.128 5.151 1.00 0.00 C ATOM 206 O SER A 14 25.708 -7.035 5.954 1.00 0.00 O ATOM 207 CB SER A 14 23.269 -5.307 4.894 1.00 0.00 C ATOM 208 OG SER A 14 22.624 -6.189 5.812 1.00 0.00 O ATOM 0 H SER A 14 24.507 -3.322 4.051 1.00 0.00 H new ATOM 0 HA SER A 14 24.629 -4.762 6.482 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.677 -4.400 4.770 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.341 -5.777 3.913 1.00 0.00 H new ATOM 0 HG SER A 14 21.729 -6.411 5.479 1.00 0.00 H new ATOM 214 N THR A 15 26.237 -6.184 4.001 1.00 0.00 N ATOM 215 CA THR A 15 27.063 -7.381 3.674 1.00 0.00 C ATOM 216 C THR A 15 28.511 -7.173 4.126 1.00 0.00 C ATOM 217 O THR A 15 29.228 -8.127 4.359 1.00 0.00 O ATOM 218 CB THR A 15 26.971 -7.667 2.162 1.00 0.00 C ATOM 219 OG1 THR A 15 27.333 -9.019 1.907 1.00 0.00 O ATOM 220 CG2 THR A 15 27.897 -6.735 1.377 1.00 0.00 C ATOM 0 H THR A 15 26.207 -5.461 3.282 1.00 0.00 H new ATOM 0 HA THR A 15 26.681 -8.249 4.211 1.00 0.00 H new ATOM 0 HB THR A 15 25.944 -7.493 1.840 1.00 0.00 H new ATOM 0 HG1 THR A 15 27.272 -9.198 0.945 1.00 0.00 H new ATOM 0 HG21 THR A 15 27.816 -6.954 0.312 1.00 0.00 H new ATOM 0 HG22 THR A 15 27.609 -5.699 1.557 1.00 0.00 H new ATOM 0 HG23 THR A 15 28.926 -6.887 1.702 1.00 0.00 H new ATOM 228 N VAL A 16 28.921 -5.956 4.353 1.00 0.00 N ATOM 229 CA VAL A 16 30.293 -5.734 4.894 1.00 0.00 C ATOM 230 C VAL A 16 30.422 -4.313 5.423 1.00 0.00 C ATOM 231 O VAL A 16 30.774 -3.401 4.694 1.00 0.00 O ATOM 232 CB VAL A 16 31.342 -5.949 3.798 1.00 0.00 C ATOM 233 CG1 VAL A 16 31.794 -7.413 3.777 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.767 -5.579 2.428 1.00 0.00 C ATOM 0 H VAL A 16 28.372 -5.112 4.189 1.00 0.00 H new ATOM 0 HA VAL A 16 30.459 -6.447 5.702 1.00 0.00 H new ATOM 0 HB VAL A 16 32.197 -5.308 4.014 1.00 0.00 H new ATOM 0 HG11 VAL A 16 32.539 -7.552 2.994 1.00 0.00 H new ATOM 0 HG12 VAL A 16 32.229 -7.674 4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 16 30.936 -8.056 3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 16 31.525 -5.737 1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 16 29.900 -6.205 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 16 30.467 -4.531 2.430 1.00 0.00 H new ATOM 244 N ASN A 17 30.240 -4.119 6.696 1.00 0.00 N ATOM 245 CA ASN A 17 30.460 -2.762 7.257 1.00 0.00 C ATOM 246 C ASN A 17 30.352 -2.774 8.771 1.00 0.00 C ATOM 247 O ASN A 17 31.235 -2.292 9.445 1.00 0.00 O ATOM 248 CB ASN A 17 29.440 -1.786 6.672 1.00 0.00 C ATOM 249 CG ASN A 17 30.182 -0.711 5.891 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.745 -0.281 4.838 1.00 0.00 O ATOM 251 ND2 ASN A 17 31.317 -0.282 6.350 1.00 0.00 N ATOM 0 H ASN A 17 29.952 -4.832 7.366 1.00 0.00 H new ATOM 0 HA ASN A 17 31.466 -2.441 6.988 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.744 -2.313 6.020 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.850 -1.334 7.469 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.846 0.417 5.829 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.680 -0.644 7.232 1.00 0.00 H new ATOM 258 N PRO A 18 29.310 -3.340 9.309 1.00 0.00 N ATOM 259 CA PRO A 18 29.132 -3.422 10.782 1.00 0.00 C ATOM 260 C PRO A 18 30.211 -4.300 11.410 1.00 0.00 C ATOM 261 O PRO A 18 30.051 -4.836 12.490 1.00 0.00 O ATOM 262 CB PRO A 18 27.747 -4.044 10.983 1.00 0.00 C ATOM 263 CG PRO A 18 27.104 -4.115 9.634 1.00 0.00 C ATOM 264 CD PRO A 18 28.200 -3.966 8.584 1.00 0.00 C ATOM 0 HA PRO A 18 29.214 -2.444 11.256 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.830 -5.037 11.424 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.148 -3.441 11.665 1.00 0.00 H new ATOM 0 HG2 PRO A 18 26.583 -5.064 9.509 1.00 0.00 H new ATOM 0 HG3 PRO A 18 26.360 -3.326 9.524 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.489 -4.932 8.170 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.870 -3.347 7.749 1.00 0.00 H new ATOM 272 N ILE A 19 31.303 -4.453 10.721 1.00 0.00 N ATOM 273 CA ILE A 19 32.405 -5.289 11.235 1.00 0.00 C ATOM 274 C ILE A 19 33.630 -4.399 11.436 1.00 0.00 C ATOM 275 O ILE A 19 34.077 -4.177 12.547 1.00 0.00 O ATOM 276 CB ILE A 19 32.730 -6.396 10.222 1.00 0.00 C ATOM 277 CG1 ILE A 19 31.434 -6.953 9.618 1.00 0.00 C ATOM 278 CG2 ILE A 19 33.484 -7.530 10.922 1.00 0.00 C ATOM 279 CD1 ILE A 19 31.450 -6.758 8.101 1.00 0.00 C ATOM 0 H ILE A 19 31.476 -4.026 9.811 1.00 0.00 H new ATOM 0 HA ILE A 19 32.117 -5.750 12.180 1.00 0.00 H new ATOM 0 HB ILE A 19 33.348 -5.976 9.429 1.00 0.00 H new ATOM 0 HG12 ILE A 19 31.335 -8.012 9.858 1.00 0.00 H new ATOM 0 HG13 ILE A 19 30.572 -6.446 10.051 1.00 0.00 H new ATOM 0 HG21 ILE A 19 33.713 -8.314 10.201 1.00 0.00 H new ATOM 0 HG22 ILE A 19 34.411 -7.144 11.345 1.00 0.00 H new ATOM 0 HG23 ILE A 19 32.865 -7.941 11.720 1.00 0.00 H new ATOM 0 HD11 ILE A 19 30.529 -7.154 7.674 1.00 0.00 H new ATOM 0 HD12 ILE A 19 31.529 -5.695 7.872 1.00 0.00 H new ATOM 0 HD13 ILE A 19 32.304 -7.285 7.675 1.00 0.00 H new ATOM 291 N ILE A 20 34.170 -3.887 10.363 1.00 0.00 N ATOM 292 CA ILE A 20 35.367 -3.006 10.464 1.00 0.00 C ATOM 293 C ILE A 20 35.104 -1.706 9.702 1.00 0.00 C ATOM 294 O ILE A 20 35.103 -0.634 10.273 1.00 0.00 O ATOM 295 CB ILE A 20 36.577 -3.720 9.846 1.00 0.00 C ATOM 296 CG1 ILE A 20 36.635 -5.172 10.336 1.00 0.00 C ATOM 297 CG2 ILE A 20 37.862 -3.005 10.260 1.00 0.00 C ATOM 298 CD1 ILE A 20 36.276 -6.116 9.189 1.00 0.00 C ATOM 0 H ILE A 20 33.830 -4.043 9.414 1.00 0.00 H new ATOM 0 HA ILE A 20 35.569 -2.782 11.511 1.00 0.00 H new ATOM 0 HB ILE A 20 36.478 -3.705 8.761 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.633 -5.401 10.709 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.944 -5.314 11.167 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.720 -3.514 9.820 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.833 -1.973 9.910 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.951 -3.017 11.346 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.318 -7.147 9.540 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.269 -5.893 8.836 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.985 -5.982 8.372 1.00 0.00 H new ATOM 310 N TYR A 21 34.971 -1.789 8.403 1.00 0.00 N ATOM 311 CA TYR A 21 34.816 -0.551 7.578 1.00 0.00 C ATOM 312 C TYR A 21 33.716 0.350 8.154 1.00 0.00 C ATOM 313 O TYR A 21 33.795 1.554 8.057 1.00 0.00 O ATOM 314 CB TYR A 21 34.477 -0.913 6.128 1.00 0.00 C ATOM 315 CG TYR A 21 35.211 -2.165 5.716 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.608 -2.211 5.791 1.00 0.00 C ATOM 317 CD2 TYR A 21 34.500 -3.273 5.237 1.00 0.00 C ATOM 318 CE1 TYR A 21 37.293 -3.362 5.391 1.00 0.00 C ATOM 319 CE2 TYR A 21 35.186 -4.423 4.832 1.00 0.00 C ATOM 320 CZ TYR A 21 36.584 -4.466 4.910 1.00 0.00 C ATOM 321 OH TYR A 21 37.266 -5.589 4.499 1.00 0.00 O ATOM 0 H TYR A 21 34.963 -2.662 7.876 1.00 0.00 H new ATOM 0 HA TYR A 21 35.762 -0.011 7.600 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.402 -1.063 6.025 1.00 0.00 H new ATOM 0 HB3 TYR A 21 34.749 -0.090 5.467 1.00 0.00 H new ATOM 0 HD1 TYR A 21 37.157 -1.357 6.158 1.00 0.00 H new ATOM 0 HD2 TYR A 21 33.422 -3.239 5.180 1.00 0.00 H new ATOM 0 HE1 TYR A 21 38.371 -3.398 5.454 1.00 0.00 H new ATOM 0 HE2 TYR A 21 34.639 -5.276 4.460 1.00 0.00 H new ATOM 0 HH TYR A 21 36.627 -6.266 4.194 1.00 0.00 H new ATOM 331 N ALA A 22 32.698 -0.220 8.757 1.00 0.00 N ATOM 332 CA ALA A 22 31.594 0.606 9.356 1.00 0.00 C ATOM 333 C ALA A 22 30.937 1.484 8.283 1.00 0.00 C ATOM 334 O ALA A 22 29.813 1.251 7.883 1.00 0.00 O ATOM 335 CB ALA A 22 32.157 1.499 10.466 1.00 0.00 C ATOM 0 H ALA A 22 32.582 -1.228 8.861 1.00 0.00 H new ATOM 0 HA ALA A 22 30.845 -0.068 9.771 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.352 2.095 10.896 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.603 0.877 11.242 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.917 2.161 10.050 1.00 0.00 H new ATOM 341 N LEU A 23 31.650 2.457 7.786 1.00 0.00 N ATOM 342 CA LEU A 23 31.120 3.337 6.708 1.00 0.00 C ATOM 343 C LEU A 23 32.144 4.433 6.468 1.00 0.00 C ATOM 344 O LEU A 23 32.425 4.800 5.345 1.00 0.00 O ATOM 345 CB LEU A 23 29.784 3.961 7.121 1.00 0.00 C ATOM 346 CG LEU A 23 28.698 3.515 6.137 1.00 0.00 C ATOM 347 CD1 LEU A 23 27.317 3.792 6.734 1.00 0.00 C ATOM 348 CD2 LEU A 23 28.848 4.288 4.821 1.00 0.00 C ATOM 0 H LEU A 23 32.597 2.683 8.089 1.00 0.00 H new ATOM 0 HA LEU A 23 30.949 2.754 5.803 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.523 3.654 8.134 1.00 0.00 H new ATOM 0 HB3 LEU A 23 29.863 5.048 7.127 1.00 0.00 H new ATOM 0 HG LEU A 23 28.803 2.447 5.946 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.547 3.474 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 23 27.207 3.241 7.668 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.212 4.859 6.928 1.00 0.00 H new ATOM 0 HD21 LEU A 23 28.075 3.970 4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 23 28.746 5.356 5.013 1.00 0.00 H new ATOM 0 HD23 LEU A 23 29.830 4.088 4.392 1.00 0.00 H new ATOM 360 N ARG A 24 32.847 4.808 7.496 1.00 0.00 N ATOM 361 CA ARG A 24 34.012 5.694 7.291 1.00 0.00 C ATOM 362 C ARG A 24 35.073 4.871 6.575 1.00 0.00 C ATOM 363 O ARG A 24 35.085 3.658 6.669 1.00 0.00 O ATOM 364 CB ARG A 24 34.559 6.165 8.643 1.00 0.00 C ATOM 365 CG ARG A 24 35.156 7.571 8.507 1.00 0.00 C ATOM 366 CD ARG A 24 36.684 7.478 8.458 1.00 0.00 C ATOM 367 NE ARG A 24 37.177 6.690 9.628 1.00 0.00 N ATOM 368 CZ ARG A 24 37.390 7.272 10.782 1.00 0.00 C ATOM 369 NH1 ARG A 24 37.153 8.550 10.930 1.00 0.00 N ATOM 370 NH2 ARG A 24 37.837 6.572 11.787 1.00 0.00 N ATOM 0 H ARG A 24 32.664 4.539 8.463 1.00 0.00 H new ATOM 0 HA ARG A 24 33.732 6.573 6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.761 6.170 9.385 1.00 0.00 H new ATOM 0 HB3 ARG A 24 35.320 5.471 8.998 1.00 0.00 H new ATOM 0 HG2 ARG A 24 34.782 8.050 7.602 1.00 0.00 H new ATOM 0 HG3 ARG A 24 34.846 8.192 9.348 1.00 0.00 H new ATOM 0 HD2 ARG A 24 37.000 7.004 7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 24 37.120 8.477 8.470 1.00 0.00 H new ATOM 0 HE ARG A 24 37.349 5.690 9.527 1.00 0.00 H new ATOM 0 HH11 ARG A 24 36.801 9.098 10.145 1.00 0.00 H new ATOM 0 HH12 ARG A 24 37.320 8.999 11.831 1.00 0.00 H new ATOM 0 HH21 ARG A 24 38.020 5.575 11.673 1.00 0.00 H new ATOM 0 HH22 ARG A 24 38.004 7.021 12.687 1.00 0.00 H new ATOM 384 N SER A 25 35.942 5.504 5.854 1.00 0.00 N ATOM 385 CA SER A 25 37.007 4.772 5.106 1.00 0.00 C ATOM 386 C SER A 25 36.401 3.746 4.126 1.00 0.00 C ATOM 387 O SER A 25 37.021 3.409 3.135 1.00 0.00 O ATOM 388 CB SER A 25 37.967 4.078 6.085 1.00 0.00 C ATOM 389 OG SER A 25 37.300 3.765 7.305 1.00 0.00 O ATOM 0 H SER A 25 35.966 6.518 5.744 1.00 0.00 H new ATOM 0 HA SER A 25 37.567 5.501 4.521 1.00 0.00 H new ATOM 0 HB2 SER A 25 38.358 3.166 5.634 1.00 0.00 H new ATOM 0 HB3 SER A 25 38.820 4.726 6.287 1.00 0.00 H new ATOM 0 HG SER A 25 36.518 3.206 7.116 1.00 0.00 H new ATOM 395 N LYS A 26 35.176 3.306 4.332 1.00 0.00 N ATOM 396 CA LYS A 26 34.537 2.389 3.335 1.00 0.00 C ATOM 397 C LYS A 26 34.800 2.961 1.953 1.00 0.00 C ATOM 398 O LYS A 26 35.244 2.278 1.052 1.00 0.00 O ATOM 399 CB LYS A 26 33.017 2.347 3.551 1.00 0.00 C ATOM 400 CG LYS A 26 32.554 0.945 3.950 1.00 0.00 C ATOM 401 CD LYS A 26 32.698 -0.029 2.779 1.00 0.00 C ATOM 402 CE LYS A 26 32.315 -1.434 3.258 1.00 0.00 C ATOM 403 NZ LYS A 26 30.838 -1.616 3.152 1.00 0.00 N ATOM 0 H LYS A 26 34.599 3.541 5.140 1.00 0.00 H new ATOM 0 HA LYS A 26 34.945 1.384 3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.737 3.060 4.327 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.508 2.655 2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 26 33.141 0.591 4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 26 31.514 0.979 4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.056 0.276 1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 26 33.722 -0.023 2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.828 -2.186 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.636 -1.577 4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.585 -2.581 3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.358 -0.930 3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.539 -1.464 2.167 1.00 0.00 H new ATOM 417 N ASP A 27 34.546 4.233 1.816 1.00 0.00 N ATOM 418 CA ASP A 27 34.791 4.946 0.525 1.00 0.00 C ATOM 419 C ASP A 27 36.089 4.446 -0.107 1.00 0.00 C ATOM 420 O ASP A 27 36.134 4.106 -1.275 1.00 0.00 O ATOM 421 CB ASP A 27 34.917 6.440 0.813 1.00 0.00 C ATOM 422 CG ASP A 27 34.984 7.212 -0.498 1.00 0.00 C ATOM 423 OD1 ASP A 27 33.941 7.433 -1.081 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.074 7.576 -0.893 1.00 0.00 O ATOM 0 H ASP A 27 34.171 4.823 2.559 1.00 0.00 H new ATOM 0 HA ASP A 27 33.965 4.759 -0.161 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.066 6.779 1.403 1.00 0.00 H new ATOM 0 HB3 ASP A 27 35.812 6.632 1.405 1.00 0.00 H new ATOM 429 N LEU A 28 37.137 4.379 0.664 1.00 0.00 N ATOM 430 CA LEU A 28 38.430 3.881 0.120 1.00 0.00 C ATOM 431 C LEU A 28 38.409 2.357 0.104 1.00 0.00 C ATOM 432 O LEU A 28 38.865 1.741 -0.823 1.00 0.00 O ATOM 433 CB LEU A 28 39.586 4.357 1.004 1.00 0.00 C ATOM 434 CG LEU A 28 39.810 5.860 0.804 1.00 0.00 C ATOM 435 CD1 LEU A 28 40.690 6.403 1.932 1.00 0.00 C ATOM 436 CD2 LEU A 28 40.501 6.102 -0.542 1.00 0.00 C ATOM 0 H LEU A 28 37.154 4.648 1.648 1.00 0.00 H new ATOM 0 HA LEU A 28 38.568 4.265 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.364 4.150 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.495 3.809 0.756 1.00 0.00 H new ATOM 0 HG LEU A 28 38.848 6.372 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.848 7.472 1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 28 40.198 6.235 2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 28 41.651 5.890 1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.659 7.171 -0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 28 41.462 5.588 -0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 28 39.874 5.719 -1.347 1.00 0.00 H new ATOM 448 N ARG A 29 37.918 1.752 1.147 1.00 0.00 N ATOM 449 CA ARG A 29 37.903 0.258 1.231 1.00 0.00 C ATOM 450 C ARG A 29 37.524 -0.361 -0.119 1.00 0.00 C ATOM 451 O ARG A 29 38.291 -1.106 -0.706 1.00 0.00 O ATOM 452 CB ARG A 29 36.875 -0.159 2.282 1.00 0.00 C ATOM 453 CG ARG A 29 37.120 -1.603 2.747 1.00 0.00 C ATOM 454 CD ARG A 29 36.946 -2.597 1.592 1.00 0.00 C ATOM 455 NE ARG A 29 38.276 -2.853 0.969 1.00 0.00 N ATOM 456 CZ ARG A 29 39.083 -3.755 1.471 1.00 0.00 C ATOM 457 NH1 ARG A 29 38.719 -4.471 2.502 1.00 0.00 N ATOM 458 NH2 ARG A 29 40.257 -3.935 0.941 1.00 0.00 N ATOM 0 H ARG A 29 37.521 2.230 1.956 1.00 0.00 H new ATOM 0 HA ARG A 29 38.898 -0.094 1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 29 36.928 0.516 3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.870 -0.072 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 29 38.127 -1.690 3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 29 36.427 -1.851 3.551 1.00 0.00 H new ATOM 0 HD2 ARG A 29 36.516 -3.529 1.959 1.00 0.00 H new ATOM 0 HD3 ARG A 29 36.254 -2.196 0.851 1.00 0.00 H new ATOM 0 HE ARG A 29 38.560 -2.322 0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 29 37.800 -4.330 2.922 1.00 0.00 H new ATOM 0 HH12 ARG A 29 39.354 -5.171 2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 29 40.546 -3.375 0.139 1.00 0.00 H new ATOM 0 HH22 ARG A 29 40.889 -4.636 1.328 1.00 0.00 H new ATOM 472 N HIS A 30 36.315 -0.153 -0.568 1.00 0.00 N ATOM 473 CA HIS A 30 35.875 -0.834 -1.818 1.00 0.00 C ATOM 474 C HIS A 30 36.555 -0.183 -3.012 1.00 0.00 C ATOM 475 O HIS A 30 37.134 -0.858 -3.834 1.00 0.00 O ATOM 476 CB HIS A 30 34.359 -0.747 -1.982 1.00 0.00 C ATOM 477 CG HIS A 30 33.901 0.681 -1.845 1.00 0.00 C ATOM 478 ND1 HIS A 30 33.776 1.523 -2.943 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.527 1.431 -0.752 1.00 0.00 C ATOM 480 CE1 HIS A 30 33.345 2.716 -2.493 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.177 2.711 -1.170 1.00 0.00 N ATOM 0 H HIS A 30 35.621 0.452 -0.129 1.00 0.00 H new ATOM 0 HA HIS A 30 36.154 -1.886 -1.758 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.069 -1.137 -2.957 1.00 0.00 H new ATOM 0 HB3 HIS A 30 33.869 -1.367 -1.232 1.00 0.00 H new ATOM 0 HD1 HIS A 30 33.975 1.281 -3.914 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.508 1.080 0.269 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.158 3.572 -3.125 1.00 0.00 H new ATOM 490 N ALA A 31 36.549 1.122 -3.085 1.00 0.00 N ATOM 491 CA ALA A 31 37.270 1.794 -4.198 1.00 0.00 C ATOM 492 C ALA A 31 38.647 1.162 -4.308 1.00 0.00 C ATOM 493 O ALA A 31 39.049 0.700 -5.340 1.00 0.00 O ATOM 494 CB ALA A 31 37.412 3.288 -3.910 1.00 0.00 C ATOM 0 H ALA A 31 36.080 1.744 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 31 36.716 1.676 -5.129 1.00 0.00 H new ATOM 0 HB1 ALA A 31 37.942 3.768 -4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 31 36.423 3.734 -3.806 1.00 0.00 H new ATOM 0 HB3 ALA A 31 37.973 3.429 -2.986 1.00 0.00 H new ATOM 500 N PHE A 32 39.316 1.022 -3.222 1.00 0.00 N ATOM 501 CA PHE A 32 40.601 0.290 -3.241 1.00 0.00 C ATOM 502 C PHE A 32 40.411 -1.029 -3.992 1.00 0.00 C ATOM 503 O PHE A 32 41.096 -1.313 -4.955 1.00 0.00 O ATOM 504 CB PHE A 32 41.022 0.022 -1.800 1.00 0.00 C ATOM 505 CG PHE A 32 42.520 -0.077 -1.665 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.296 -0.708 -2.646 1.00 0.00 C ATOM 507 CD2 PHE A 32 43.132 0.476 -0.535 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.685 -0.789 -2.491 1.00 0.00 C ATOM 509 CE2 PHE A 32 44.521 0.395 -0.382 1.00 0.00 C ATOM 510 CZ PHE A 32 45.298 -0.235 -1.361 1.00 0.00 C ATOM 0 H PHE A 32 39.033 1.383 -2.311 1.00 0.00 H new ATOM 0 HA PHE A 32 41.372 0.874 -3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 32 40.651 0.821 -1.158 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.564 -0.904 -1.453 1.00 0.00 H new ATOM 0 HD1 PHE A 32 42.824 -1.131 -3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 32 42.533 0.965 0.219 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.284 -1.279 -3.244 1.00 0.00 H new ATOM 0 HE2 PHE A 32 44.993 0.819 0.492 1.00 0.00 H new ATOM 0 HZ PHE A 32 46.370 -0.294 -1.245 1.00 0.00 H new ATOM 520 N ARG A 33 39.436 -1.800 -3.597 1.00 0.00 N ATOM 521 CA ARG A 33 39.134 -3.073 -4.314 1.00 0.00 C ATOM 522 C ARG A 33 38.345 -2.780 -5.584 1.00 0.00 C ATOM 523 O ARG A 33 37.557 -3.595 -6.036 1.00 0.00 O ATOM 524 CB ARG A 33 38.295 -3.971 -3.400 1.00 0.00 C ATOM 525 CG ARG A 33 39.136 -4.401 -2.193 1.00 0.00 C ATOM 526 CD ARG A 33 40.080 -5.556 -2.579 1.00 0.00 C ATOM 527 NE ARG A 33 39.790 -6.016 -3.974 1.00 0.00 N ATOM 528 CZ ARG A 33 38.925 -6.977 -4.199 1.00 0.00 C ATOM 529 NH1 ARG A 33 38.296 -7.542 -3.202 1.00 0.00 N ATOM 530 NH2 ARG A 33 38.689 -7.366 -5.425 1.00 0.00 N ATOM 0 H ARG A 33 38.830 -1.602 -2.801 1.00 0.00 H new ATOM 0 HA ARG A 33 40.068 -3.570 -4.578 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.406 -3.437 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 33 37.953 -4.848 -3.949 1.00 0.00 H new ATOM 0 HG2 ARG A 33 39.717 -3.555 -1.827 1.00 0.00 H new ATOM 0 HG3 ARG A 33 38.482 -4.714 -1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 33 41.117 -5.228 -2.504 1.00 0.00 H new ATOM 0 HD3 ARG A 33 39.957 -6.385 -1.882 1.00 0.00 H new ATOM 0 HE ARG A 33 40.271 -5.577 -4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 33 38.477 -7.236 -2.246 1.00 0.00 H new ATOM 0 HH12 ARG A 33 37.624 -8.289 -3.380 1.00 0.00 H new ATOM 0 HH21 ARG A 33 39.177 -6.923 -6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 33 38.017 -8.113 -5.603 1.00 0.00 H new ATOM 544 N SER A 34 38.463 -1.598 -6.106 1.00 0.00 N ATOM 545 CA SER A 34 37.625 -1.235 -7.272 1.00 0.00 C ATOM 546 C SER A 34 38.147 0.050 -7.939 1.00 0.00 C ATOM 547 O SER A 34 37.445 0.672 -8.706 1.00 0.00 O ATOM 548 CB SER A 34 36.202 -1.014 -6.773 1.00 0.00 C ATOM 549 OG SER A 34 35.566 -2.276 -6.613 1.00 0.00 O ATOM 0 H SER A 34 39.099 -0.871 -5.778 1.00 0.00 H new ATOM 0 HA SER A 34 37.656 -2.034 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 34 36.215 -0.476 -5.825 1.00 0.00 H new ATOM 0 HB3 SER A 34 35.646 -0.399 -7.481 1.00 0.00 H new ATOM 0 HG SER A 34 36.223 -2.992 -6.739 1.00 0.00 H new ATOM 555 N MET A 35 39.312 0.513 -7.558 1.00 0.00 N ATOM 556 CA MET A 35 39.805 1.833 -8.050 1.00 0.00 C ATOM 557 C MET A 35 41.315 1.925 -7.851 1.00 0.00 C ATOM 558 O MET A 35 42.029 2.363 -8.729 1.00 0.00 O ATOM 559 CB MET A 35 39.172 2.968 -7.228 1.00 0.00 C ATOM 560 CG MET A 35 37.843 3.401 -7.845 1.00 0.00 C ATOM 561 SD MET A 35 38.134 4.014 -9.526 1.00 0.00 S ATOM 562 CE MET A 35 37.091 2.825 -10.404 1.00 0.00 C ATOM 0 H MET A 35 39.946 0.028 -6.923 1.00 0.00 H new ATOM 0 HA MET A 35 39.543 1.924 -9.104 1.00 0.00 H new ATOM 0 HB2 MET A 35 39.012 2.636 -6.202 1.00 0.00 H new ATOM 0 HB3 MET A 35 39.854 3.818 -7.186 1.00 0.00 H new ATOM 0 HG2 MET A 35 37.148 2.561 -7.867 1.00 0.00 H new ATOM 0 HG3 MET A 35 37.383 4.179 -7.236 1.00 0.00 H new ATOM 0 HE1 MET A 35 36.652 3.303 -11.279 1.00 0.00 H new ATOM 0 HE2 MET A 35 37.695 1.975 -10.720 1.00 0.00 H new ATOM 0 HE3 MET A 35 36.297 2.480 -9.742 1.00 0.00 H new ATOM 572 N PHE A 36 41.768 1.734 -6.635 1.00 0.00 N ATOM 573 CA PHE A 36 43.191 2.056 -6.314 1.00 0.00 C ATOM 574 C PHE A 36 44.117 1.514 -7.404 1.00 0.00 C ATOM 575 O PHE A 36 44.195 0.320 -7.627 1.00 0.00 O ATOM 576 CB PHE A 36 43.591 1.453 -4.970 1.00 0.00 C ATOM 577 CG PHE A 36 44.812 2.174 -4.442 1.00 0.00 C ATOM 578 CD1 PHE A 36 44.713 3.515 -4.043 1.00 0.00 C ATOM 579 CD2 PHE A 36 46.039 1.505 -4.344 1.00 0.00 C ATOM 580 CE1 PHE A 36 45.838 4.185 -3.550 1.00 0.00 C ATOM 581 CE2 PHE A 36 47.164 2.177 -3.851 1.00 0.00 C ATOM 582 CZ PHE A 36 47.062 3.516 -3.451 1.00 0.00 C ATOM 0 H PHE A 36 41.217 1.372 -5.857 1.00 0.00 H new ATOM 0 HA PHE A 36 43.287 3.141 -6.261 1.00 0.00 H new ATOM 0 HB2 PHE A 36 42.768 1.539 -4.260 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.803 0.390 -5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 36 43.767 4.031 -4.116 1.00 0.00 H new ATOM 0 HD2 PHE A 36 46.117 0.472 -4.648 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.761 5.218 -3.246 1.00 0.00 H new ATOM 0 HE2 PHE A 36 48.111 1.663 -3.779 1.00 0.00 H new ATOM 0 HZ PHE A 36 47.929 4.032 -3.066 1.00 0.00 H new ATOM 592 N PRO A 37 44.839 2.386 -8.052 1.00 0.00 N ATOM 593 CA PRO A 37 45.810 2.008 -9.114 1.00 0.00 C ATOM 594 C PRO A 37 47.141 1.599 -8.505 1.00 0.00 C ATOM 595 O PRO A 37 47.890 0.831 -9.074 1.00 0.00 O ATOM 596 CB PRO A 37 45.983 3.305 -9.887 1.00 0.00 C ATOM 597 CG PRO A 37 45.882 4.349 -8.832 1.00 0.00 C ATOM 598 CD PRO A 37 44.824 3.844 -7.846 1.00 0.00 C ATOM 0 HA PRO A 37 45.472 1.168 -9.721 1.00 0.00 H new ATOM 0 HB2 PRO A 37 46.944 3.343 -10.399 1.00 0.00 H new ATOM 0 HB3 PRO A 37 45.212 3.426 -10.648 1.00 0.00 H new ATOM 0 HG2 PRO A 37 46.841 4.497 -8.335 1.00 0.00 H new ATOM 0 HG3 PRO A 37 45.592 5.309 -9.259 1.00 0.00 H new ATOM 0 HD2 PRO A 37 45.073 4.108 -6.818 1.00 0.00 H new ATOM 0 HD3 PRO A 37 43.843 4.270 -8.055 1.00 0.00 H new ATOM 606 N SER A 38 47.444 2.123 -7.346 1.00 0.00 N ATOM 607 CA SER A 38 48.729 1.775 -6.698 1.00 0.00 C ATOM 608 C SER A 38 49.879 2.270 -7.580 1.00 0.00 C ATOM 609 O SER A 38 50.982 1.759 -7.539 1.00 0.00 O ATOM 610 CB SER A 38 48.772 0.262 -6.550 1.00 0.00 C ATOM 611 OG SER A 38 48.751 -0.087 -5.171 1.00 0.00 O ATOM 0 H SER A 38 46.855 2.774 -6.827 1.00 0.00 H new ATOM 0 HA SER A 38 48.824 2.242 -5.718 1.00 0.00 H new ATOM 0 HB2 SER A 38 47.921 -0.187 -7.061 1.00 0.00 H new ATOM 0 HB3 SER A 38 49.672 -0.133 -7.021 1.00 0.00 H new ATOM 0 HG SER A 38 47.946 0.283 -4.752 1.00 0.00 H new ATOM 617 N ALA A 39 49.631 3.289 -8.357 1.00 0.00 N ATOM 618 CA ALA A 39 50.705 3.857 -9.220 1.00 0.00 C ATOM 619 C ALA A 39 51.786 4.477 -8.336 1.00 0.00 C ATOM 620 O ALA A 39 52.963 4.220 -8.502 1.00 0.00 O ATOM 621 CB ALA A 39 50.112 4.936 -10.128 1.00 0.00 C ATOM 0 H ALA A 39 48.726 3.754 -8.431 1.00 0.00 H new ATOM 0 HA ALA A 39 51.139 3.066 -9.831 1.00 0.00 H new ATOM 0 HB1 ALA A 39 50.897 5.352 -10.759 1.00 0.00 H new ATOM 0 HB2 ALA A 39 49.336 4.497 -10.755 1.00 0.00 H new ATOM 0 HB3 ALA A 39 49.680 5.729 -9.517 1.00 0.00 H new ATOM 627 N GLU A 40 51.388 5.289 -7.395 1.00 0.00 N ATOM 628 CA GLU A 40 52.371 5.934 -6.481 1.00 0.00 C ATOM 629 C GLU A 40 51.990 5.606 -5.037 1.00 0.00 C ATOM 630 O GLU A 40 50.926 5.051 -4.837 1.00 0.00 O ATOM 631 CB GLU A 40 52.350 7.456 -6.688 1.00 0.00 C ATOM 632 CG GLU A 40 51.689 7.791 -8.029 1.00 0.00 C ATOM 633 CD GLU A 40 52.155 9.163 -8.493 1.00 0.00 C ATOM 634 OE1 GLU A 40 51.707 10.143 -7.931 1.00 0.00 O ATOM 635 OE2 GLU A 40 52.951 9.216 -9.410 1.00 0.00 O ATOM 636 OXT GLU A 40 52.762 5.913 -4.155 1.00 0.00 O ATOM 0 H GLU A 40 50.414 5.535 -7.219 1.00 0.00 H new ATOM 0 HA GLU A 40 53.373 5.561 -6.694 1.00 0.00 H new ATOM 0 HB2 GLU A 40 51.805 7.935 -5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 40 53.366 7.849 -6.666 1.00 0.00 H new ATOM 0 HG2 GLU A 40 51.946 7.037 -8.772 1.00 0.00 H new ATOM 0 HG3 GLU A 40 50.604 7.779 -7.925 1.00 0.00 H new TER 643 GLU A 40